https://www.limswiki.org/index.php?title=Molecular_informatics&feed=atom&action=history
Molecular informatics - Revision history
2024-03-29T13:46:08Z
Revision history for this page on the wiki
MediaWiki 1.36.1
https://www.limswiki.org/index.php?title=Molecular_informatics&diff=45620&oldid=prev
Shawndouglas: Spacing
2022-01-18T17:47:55Z
<p>Spacing</p>
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 17:47, 18 January 2022</td>
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<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"></del></div></td><td colspan="2"></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* {{cite web |url=http://physchem.org.uk/Symp05/0_glen_physchemforum5.pdf |format=PDF |author=Glen, Robert C. |title=Molecular Informatics: A finger in every pie |publisher=PhysChem Forum - 5th Symposium |date=18 June 2008}}</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* {{cite web |url=http://physchem.org.uk/Symp05/0_glen_physchemforum5.pdf |format=PDF |author=Glen, Robert C. |title=Molecular Informatics: A finger in every pie |publisher=PhysChem Forum - 5th Symposium |date=18 June 2008}}</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"></del></div></td><td colspan="2"></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==References==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==References==</div></td></tr>
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Shawndouglas
https://www.limswiki.org/index.php?title=Molecular_informatics&diff=45424&oldid=prev
Shawndouglas: Updated URLs for 2022
2022-01-06T21:50:48Z
<p>Updated URLs for 2022</p>
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 21:50, 6 January 2022</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>[[File:BoroPro in dipeptidyl peptidase IV.png|thumb|360px|right|A graphical example of protein-ligand docking using informatics tools]]</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>[[File:BoroPro in dipeptidyl peptidase IV.png|thumb|360px|right|A graphical example of protein-ligand docking using informatics tools]]</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>'''Molecular informatics''' is an integrative field of science that examines "chemical and biological data on both the molecular and systemic level" using a wide variety of information technologies.<ref name="BaumannFirst">{{cite journal <del style="font-weight: bold; text-decoration: none;">|url=http://onlinelibrary.wiley.com/doi/10.1002/minf.201190001/full </del>|journal=Molecular Informatics |title=Molecular Informatics - The First Year |author=Baumann, Knut; Becker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=30 |issue=1 |year=January 2011 |page=3 |doi=10.1002/minf.201190001 <del style="font-weight: bold; text-decoration: none;">|accessdate=03 June 2014</del>}}</ref> </div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>'''Molecular informatics''' is an integrative field of science that examines "chemical and biological data on both the molecular and systemic level" using a wide variety of information technologies.<ref name="BaumannFirst">{{cite journal |journal=Molecular Informatics |title=Molecular Informatics - The First Year |author=Baumann, Knut; Becker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=30 |issue=1 |year=January 2011 |page=3 |doi=10.1002/minf.201190001}}</ref> </div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>Molecular informatics is somewhat related to [[pharmacoinformatics]] in so much as it's used often in the field of drug design and discovery for "lead compound identification, drug target identification, and hit-to-lead optimization."<ref name="BaumannFirst" /><ref name="FlowerDrug">{{cite book |url=<del style="font-weight: bold; text-decoration: none;">http</del>://books.google.com/books?id=Dct237W7pH4C&pg=PA41 |chapter=Molecular Informatics: Sharpening Drug Design's Cutting Edge |title=Drug Design: Cutting Edge Approaches |author=Flower, Darren R. |publisher=Royal Society of Chemistry |pages=1–52 |year=2002 |isbn=9780854048168 |accessdate=<del style="font-weight: bold; text-decoration: none;">03 June 2014</del>}}</ref><ref name="BenderMolSim">{{cite journal <del style="font-weight: bold; text-decoration: none;">|url=http://pubs.rsc.org/en/content/articlelanding/2004/ob/b409813g </del>|journal=Organic & Biomolecular Chemistry |title=Molecular similarity: a key technique in molecular informatics |author=Bender, Andreas; Glen, Robert C. |volume=2 |issue=22 |pages=3204–3218 |year=October 2004 |doi=10.1039/B409813G <del style="font-weight: bold; text-decoration: none;">|accessdate=03 June 2014</del>}}</ref> Other applications include protein-ligand and protein-protein docking as well as biomolecular design.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>Molecular informatics is somewhat related to [[pharmacoinformatics]] in so much as it's used often in the field of drug design and discovery for "lead compound identification, drug target identification, and hit-to-lead optimization."<ref name="BaumannFirst" /><ref name="FlowerDrug">{{cite book |url=<ins style="font-weight: bold; text-decoration: none;">https</ins>://books.google.com/books?id=Dct237W7pH4C&pg=PA41 |chapter=Molecular Informatics: Sharpening Drug Design's Cutting Edge |title=Drug Design: Cutting Edge Approaches |author=Flower, Darren R. |publisher=Royal Society of Chemistry |pages=1–52 |year=2002 |isbn=9780854048168 |accessdate=<ins style="font-weight: bold; text-decoration: none;">06 January 2022</ins>}}</ref><ref name="BenderMolSim">{{cite journal |journal=Organic & Biomolecular Chemistry |title=Molecular similarity: a key technique in molecular informatics |author=Bender, Andreas; Glen, Robert C. |volume=2 |issue=22 |pages=3204–3218 |year=October 2004 |doi=10.1039/B409813G}}</ref> Other applications include protein-ligand and protein-protein docking as well as biomolecular design.</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==History==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==History==</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>The field of molecular informatics arguably grew out of molecular modeling<ref name="GlenDeveloping">{{cite journal <del style="font-weight: bold; text-decoration: none;">|url=http://pubs.rsc.org/en/content/articlelanding/2002/cc/b207793k |journal=Chemical Communications </del>|title=Developing tools and standards in molecular informatics - Interview by Susan Aldridge |author=Glen, Robert |issue=23 |date=December 2002 |pages=2745–2747 |doi=10.1039/B207793K <del style="font-weight: bold; text-decoration: none;">|accessdate=03 June 2014</del>}}</ref><ref name="KorkinNewMod">{{cite book |url=<del style="font-weight: bold; text-decoration: none;">http</del>://dl.acm.org/<del style="font-weight: bold; text-decoration: none;">citation</del>.<del style="font-weight: bold; text-decoration: none;">cfm?id=</del>1087511 |title=A New Model for Molecular Representation and Classification: Formal Approach Based on the ETS Framework |author=Korkin, Dmitry |publisher=University of New Brunswick Fredericton |year=2003 |pages=652 |isbn=0612988686 |accessdate=<del style="font-weight: bold; text-decoration: none;">03 June 2014</del>}}</ref><ref name="BaumannMI">{{cite journal <del style="font-weight: bold; text-decoration: none;">|url=http://onlinelibrary.wiley.com/doi/10.1002/minf.201290001/full </del>|journal=Molecular Informatics |title=Molecular Informatics - A Leading Discipline in a Complex Emerging Field |author=Baumann, Knut; Ecker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=31 |issue=1 |year=January 2012 |page=3 |doi=10.1002/minf.201290001 <del style="font-weight: bold; text-decoration: none;">|accessdate=03 June 2014</del>}}</ref>, a tool of [[Chemical informatics|chemoinformatics]] that uses theoretical methods and computational techniques to replicate the behavior of molecules, often as a three-dimensional representation. Gradually, the fields of biology, chemistry, and [[Informatics (academic field)|informatics]] began to integrate, as the editors of the journal ''Molecular Informatics'' noted in a 2012 editorial:</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>The field of molecular informatics arguably grew out of molecular modeling<ref name="GlenDeveloping">{{cite journal |title=Developing tools and standards in molecular informatics - Interview by Susan Aldridge |author=Glen, Robert |issue=23 |date=December 2002 |pages=2745–2747 |doi=10.1039/B207793K}}</ref><ref name="KorkinNewMod">{{cite book |url=<ins style="font-weight: bold; text-decoration: none;">https</ins>://dl.acm.org/<ins style="font-weight: bold; text-decoration: none;">doi/book/10</ins>.<ins style="font-weight: bold; text-decoration: none;">5555/</ins>1087511 |title=A New Model for Molecular Representation and Classification: Formal Approach Based on the ETS Framework |author=Korkin, Dmitry |publisher=University of New Brunswick Fredericton |year=2003 |pages=652 |isbn=0612988686 |accessdate=<ins style="font-weight: bold; text-decoration: none;">06 January 2022</ins>}}</ref><ref name="BaumannMI">{{cite journal |journal=Molecular Informatics |title=Molecular Informatics - A Leading Discipline in a Complex Emerging Field |author=Baumann, Knut; Ecker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=31 |issue=1 |year=January 2012 |page=3 |doi=10.1002/minf.201290001}}</ref>, a tool of [[Chemical informatics|chemoinformatics]] that uses theoretical methods and computational techniques to replicate the behavior of molecules, often as a three-dimensional representation. Gradually, the fields of biology, chemistry, and [[Informatics (academic field)|informatics]] began to integrate, as the editors of the journal ''Molecular Informatics'' noted in a 2012 editorial:</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><blockquote>"Later on, when the few protein structures available could be analysed with the first graphical molecular modelling packages, the automated docking of ligands into the binding cavities of proteins offered a means to generate hypotheses of protein-ligand interactions at the atomic level. These were exciting times for some of the chemists and biologists that envisaged the wealth of opportunities that integrating informatics into those traditional disciplines could offer for gaining a deeper understanding, but also widening the scope, of how small molecules interact with macromolecules."<ref name="BaumannMI" /></blockquote></div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><blockquote>"Later on, when the few protein structures available could be analysed with the first graphical molecular modelling packages, the automated docking of ligands into the binding cavities of proteins offered a means to generate hypotheses of protein-ligand interactions at the atomic level. These were exciting times for some of the chemists and biologists that envisaged the wealth of opportunities that integrating informatics into those traditional disciplines could offer for gaining a deeper understanding, but also widening the scope, of how small molecules interact with macromolecules."<ref name="BaumannMI" /></blockquote></div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>As informatics and molecular modeling began playing a more important role in chemical and biological research, the fields of [[bioinformatics]] and chemoinformatics emerged, with the concept of molecular informatics in turn forming around them.<ref name="BaumannMI" /><ref name="FlowerDrug" /><ref name="ErikksonMulti">{{cite book <del style="font-weight: bold; text-decoration: none;">|url=http://books.google.com/books?id=2CHrDa-kBSYC&pg=PA85 </del>|chapter=Chapter 21: Chem- and Bioinformatics |title=Multi- and Megavariate Data Analysis, Part 2, Advanced Applications and Method Extensions |author=Eriksson, L.; Johansson, E.; Kettaneh-Wold, N.; Trygg, J.; Wikström, C.; Wold, S. |publisher=MKS Umetrics AB |pages=85–97 |year=2006 |isbn=9789197373036}}</ref></div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>As informatics and molecular modeling began playing a more important role in chemical and biological research, the fields of [[bioinformatics]] and chemoinformatics emerged, with the concept of molecular informatics in turn forming around them.<ref name="BaumannMI" /><ref name="FlowerDrug" /><ref name="ErikksonMulti">{{cite book |chapter=Chapter 21: Chem- and Bioinformatics |title=Multi- and Megavariate Data Analysis, Part 2, Advanced Applications and Method Extensions |author=Eriksson, L.; Johansson, E.; Kettaneh-Wold, N.; Trygg, J.; Wikström, C.; Wold, S. |publisher=MKS Umetrics AB |pages=85–97 |year=2006 |isbn=9789197373036}}</ref></div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==Application==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==Application==</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>Molecular informatics can help tackle problems and tasks such as the following<ref name="BaumannFirst" /><ref name="BaumannMI" /><ref name="BenderMol">{{cite <del style="font-weight: bold; text-decoration: none;">web |url=http://pubs.rsc.org/en/Content/ArticleLanding/2004/OB/b409813g#!divAbstract </del>|title=Molecular similarity: a key technique in molecular informatics |journal=Organic & Biomolecular Chemistry |author=Bender, Andreas; Glen, Robert C. |volume=2 |issue=22 |pages=3204–3218 |year=<del style="font-weight: bold; text-decoration: none;">November </del>2004 |pmid=15534697 |doi=10.1039/B409813G}}</ref><ref name="BaumannBD">{{cite <del style="font-weight: bold; text-decoration: none;">web |url=http://onlinelibrary.wiley.com/doi/10.1002/minf.201580131/full </del>|title=Systems Approaches and Big Data in Molecular Informatics |journal=Molecular Informantics |author=Baumann, Knut; Becker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=34 |issue=1 |pages=2 |year=January 2015 |doi=10.1002/minf.201580131}}</ref>:</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>Molecular informatics can help tackle problems and tasks such as the following<ref name="BaumannFirst" /><ref name="BaumannMI" /><ref name="BenderMol">{{cite <ins style="font-weight: bold; text-decoration: none;">journal </ins>|title=Molecular similarity: a key technique in molecular informatics |journal=Organic & Biomolecular Chemistry |author=Bender, Andreas; Glen, Robert C. |volume=2 |issue=22 |pages=3204–3218 |year=2004 |pmid=15534697 |doi=10.1039/B409813G}}</ref><ref name="BaumannBD">{{cite <ins style="font-weight: bold; text-decoration: none;">journal </ins>|title=Systems Approaches and Big Data in Molecular Informatics |journal=Molecular Informantics |author=Baumann, Knut; Becker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=34 |issue=1 |pages=2 |year=January 2015 |doi=10.1002/minf.201580131}}</ref>:</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* documenting and studying protein-ligand and protein-protein docking</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* documenting and studying protein-ligand and protein-protein docking</div></td></tr>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==Informatics==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==Informatics==</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>Structural databases, modeling software, sequence analysis tools, and data mining tools make up a significant portion of the information technology used in molecular informatics. Major databases that map proteins to the small molecules they interact with include European Bioinformatics Institute's ChEMBL, Canadian Institutes of Health Research's DrugBank and Human Metabolome Database, and National University of Singapore's Therapeutic Target Database.<ref name="SouthanDBs">{{cite journal <del style="font-weight: bold; text-decoration: none;">|url=http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3916886/ </del>|journal=Molecular Informatics |title=Comparing the Chemical Structure and Protein Content of ChEMBL, DrugBank, Human Metabolome Database and the Therapeutic Target Database |author=Southan, Christopher; Sitzmann, Markus; Muresan, Sorel |volume=32 |issue=11–12 |pages=881–897 |year=<del style="font-weight: bold; text-decoration: none;">December </del>2013 |doi=10.1002/minf.201300103 <del style="font-weight: bold; text-decoration: none;">|accessdate=17 June 2015</del>}}</ref> Major molecular design and modeling software includes [[Dassault Systèmes SA|Dassault Systèmes]]' Discovery Studio, Fujitsu's Scigress, and Schrödinger's Maestro. Data mining tools and techniques include the use of neural networks that classify, model, and auto-associate data; cluster-based compound analyses that use cluster algorithms to find and group potential compounds; and decision trees that use partitioning algorithms to better sort through heterogeneous data types.<ref name="ErtlInfo">{{cite web |url=http://infochim.u-strasbg.fr/CS3/program/material/Ertl.pdf |format=PDF |title=Cheminformatics and its Role in the Modern Drug Discovery Process |author=Ertl, Peter |publisher=Novartis |accessdate=17 June 2015}}</ref><ref name="PahwaValid">{{cite journal |url=http://www.ijsce.org/attachments/File/ICCIN-2K14/4-ICCIN-2k14.pdf |format=PDF |journal=International Journal of Soft Computing and Engineering |title=Validation of SOMFA using Data Mining Technique |author=Pahwa, Payal; Papreja, Manju |volume=4 |issue=ICCIN-2K14 |year=March 2014 |issn=2231-2307 |accessdate=<del style="font-weight: bold; text-decoration: none;">17 June 2015</del>}}</ref></div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>Structural databases, modeling software, sequence analysis tools, and data mining tools make up a significant portion of the information technology used in molecular informatics. Major databases that map proteins to the small molecules they interact with include European Bioinformatics Institute's ChEMBL, Canadian Institutes of Health Research's DrugBank and Human Metabolome Database, and National University of Singapore's Therapeutic Target Database.<ref name="SouthanDBs">{{cite journal |journal=Molecular Informatics |title=Comparing the Chemical Structure and Protein Content of ChEMBL, DrugBank, Human Metabolome Database and the Therapeutic Target Database |author=Southan, Christopher; Sitzmann, Markus; Muresan, Sorel |volume=32 |issue=11–12 |pages=881–897 |year=2013 |doi=10.1002/minf.201300103}}</ref> Major molecular design and modeling software includes [[Dassault Systèmes SA|Dassault Systèmes]]' Discovery Studio, Fujitsu's Scigress, and Schrödinger's Maestro. Data mining tools and techniques include the use of neural networks that classify, model, and auto-associate data; cluster-based compound analyses that use cluster algorithms to find and group potential compounds; and decision trees that use partitioning algorithms to better sort through heterogeneous data types.<ref name="ErtlInfo">{{cite web |url=http://infochim.u-strasbg.fr/CS3/program/material/Ertl.pdf |format=PDF |title=Cheminformatics and its Role in the Modern Drug Discovery Process |author=Ertl, Peter |publisher=Novartis |accessdate=17 June 2015}}</ref><ref name="PahwaValid">{{cite journal |url=<ins style="font-weight: bold; text-decoration: none;">http://www.ijsce.org/attachments/File/ICCIN-2K14/4-ICCIN-2k14.pdf |archiveurl=https://web.archive.org/web/20150523064104/</ins>http://www.ijsce.org/attachments/File/ICCIN-2K14/4-ICCIN-2k14.pdf |format=PDF |journal=International Journal of Soft Computing and Engineering |title=Validation of SOMFA using Data Mining Technique |author=Pahwa, Payal; Papreja, Manju |volume=4 |issue=ICCIN-2K14 |year=March 2014 |issn=2231-2307 <ins style="font-weight: bold; text-decoration: none;">|archivedate=23 May 2015 </ins>|accessdate=<ins style="font-weight: bold; text-decoration: none;">06 January 2022</ins>}}</ref></div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>Learning and research centers like the Icahn School of Medicine at Mount Sinai, University of Cambridge, and Washington University in St. Louis feature molecular informatics departments with informatics portals that give access to databases, software tools, and even advanced IT support. This includes Mount Sinai's Molecular Informatics Core (MIC), the Cambridge Crystallographic Data Centre (CCDC), and Washington University's Molecular Informatics Portal (MIP).<ref name="SinaiMol">{{cite web |url=http://icahn.mssm.edu/research/grant-application-resource-center/boilerplate-language/institution/institutes/experimental-therapeutics-institute/molecular-informatics-core |title=Experimental Therapeutics Institute > Molecular Informatics Core |publisher=Icahn School of Medicine at Mount Sinai |date=12 March 2012 |accessdate=<del style="font-weight: bold; text-decoration: none;">17 June 2015</del>}}</ref><ref name="CambridgeCryst">{{cite web |url=<del style="font-weight: bold; text-decoration: none;">http</del>://www.ccdc.cam.ac.uk/<del style="font-weight: bold; text-decoration: none;">CCDC/Companyprofile/pages</del>/<del style="font-weight: bold; text-decoration: none;">CompanyProfile.aspx </del>|title=The CCDC Profile |publisher=University of Cambridge |accessdate=<del style="font-weight: bold; text-decoration: none;">17 June 2015</del>}}</ref><ref name="WUSTLMol">{{cite web |url=<del style="font-weight: bold; text-decoration: none;">http</del>://<del style="font-weight: bold; text-decoration: none;">cbmi</del>.wustl.edu/?q=projects |title=<del style="font-weight: bold; text-decoration: none;">CBMI </del>- Projects |publisher=Washington University in St. Louis |accessdate=<del style="font-weight: bold; text-decoration: none;">17 June 2015</del>}}</ref></div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>Learning and research centers like the Icahn School of Medicine at Mount Sinai, University of Cambridge, and Washington University in St. Louis feature molecular informatics departments with informatics portals that give access to databases, software tools, and even advanced IT support. This includes Mount Sinai's Molecular Informatics Core (MIC), the Cambridge Crystallographic Data Centre (CCDC), and Washington University's Molecular Informatics Portal (MIP).<ref name="SinaiMol">{{cite web |url=<ins style="font-weight: bold; text-decoration: none;">http://icahn.mssm.edu/research/grant-application-resource-center/boilerplate-language/institution/institutes/experimental-therapeutics-institute/molecular-informatics-core |archiveurl=https://web.archive.org/web/20150228010546/</ins>http://icahn.mssm.edu/research/grant-application-resource-center/boilerplate-language/institution/institutes/experimental-therapeutics-institute/molecular-informatics-core |title=Experimental Therapeutics Institute > Molecular Informatics Core |publisher=Icahn School of Medicine at Mount Sinai |date=12 March 2012 <ins style="font-weight: bold; text-decoration: none;">|archivedate=28 February 2015 </ins>|accessdate=<ins style="font-weight: bold; text-decoration: none;">06 January 2022</ins>}}</ref><ref name="CambridgeCryst">{{cite web |url=<ins style="font-weight: bold; text-decoration: none;">https</ins>://www.ccdc.cam.ac.uk/<ins style="font-weight: bold; text-decoration: none;">theccdcprofile</ins>/ |title=The CCDC Profile |publisher=University of Cambridge |accessdate=<ins style="font-weight: bold; text-decoration: none;">06 January 2022</ins>}}</ref><ref name="WUSTLMol">{{cite web |url=<ins style="font-weight: bold; text-decoration: none;">https</ins>://<ins style="font-weight: bold; text-decoration: none;">informatics</ins>.wustl.edu/?q=projects |title=<ins style="font-weight: bold; text-decoration: none;">Institute for Informatics </ins>- Projects |publisher=Washington University in St. Louis |accessdate=<ins style="font-weight: bold; text-decoration: none;">06 January 2022</ins>}}</ref></div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>More recently, with the advent of "Big Data," molecular informatics is expanding its scope, turning to machine-learning tools for predictive modeling, improved 3-D visualization tools for analyzing molecular structure and function, and system-wide approaches to experimental procedures.<ref name="BaumannBD" /></div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>More recently, with the advent of "Big Data," molecular informatics is expanding its scope, turning to machine-learning tools for predictive modeling, improved 3-D visualization tools for analyzing molecular structure and function, and system-wide approaches to experimental procedures.<ref name="BaumannBD" /></div></td></tr>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==References==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==References==</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"><references /></del></div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">{{Reflist|colwidth=30em}}</ins></div></td></tr>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><!---Place all category tags here--></div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><!---Place all category tags here--></div></td></tr>
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Shawndouglas
https://www.limswiki.org/index.php?title=Molecular_informatics&diff=21877&oldid=prev
Shawndouglas: Added Enterprise
2015-06-17T17:41:03Z
<p>Added Enterprise</p>
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 17:41, 17 June 2015</td>
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<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>[[File:BoroPro in dipeptidyl peptidase IV.png|thumb|<del style="font-weight: bold; text-decoration: none;">300px</del>|right|A graphical example of protein-ligand docking using informatics tools]]</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>[[File:BoroPro in dipeptidyl peptidase IV.png|thumb|<ins style="font-weight: bold; text-decoration: none;">360px</ins>|right|A graphical example of protein-ligand docking using informatics tools]]</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Molecular informatics''' is an integrative field of science that examines "chemical and biological data on both the molecular and systemic level" using a wide variety of information technologies.<ref name="BaumannFirst">{{cite journal |url=http://onlinelibrary.wiley.com/doi/10.1002/minf.201190001/full |journal=Molecular Informatics |title=Molecular Informatics - The First Year |author=Baumann, Knut; Becker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=30 |issue=1 |year=January 2011 |page=3 |doi=10.1002/minf.201190001 |accessdate=03 June 2014}}</ref> </div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Molecular informatics''' is an integrative field of science that examines "chemical and biological data on both the molecular and systemic level" using a wide variety of information technologies.<ref name="BaumannFirst">{{cite journal |url=http://onlinelibrary.wiley.com/doi/10.1002/minf.201190001/full |journal=Molecular Informatics |title=Molecular Informatics - The First Year |author=Baumann, Knut; Becker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=30 |issue=1 |year=January 2011 |page=3 |doi=10.1002/minf.201190001 |accessdate=03 June 2014}}</ref> </div></td></tr>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==Informatics==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==Informatics==</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">With </del>the <del style="font-weight: bold; text-decoration: none;">advent </del>of "<del style="font-weight: bold; text-decoration: none;">Big Data</del>,<del style="font-weight: bold; text-decoration: none;">" </del>molecular <del style="font-weight: bold; text-decoration: none;">informatics is turning to machine-learning tools for predictive </del>modeling, <del style="font-weight: bold; text-decoration: none;">improved 3-D visualization </del>tools <del style="font-weight: bold; text-decoration: none;">for analyzing molecular structure </del>and <del style="font-weight: bold; text-decoration: none;">function</del>, and <del style="font-weight: bold; text-decoration: none;">system</del>-<del style="font-weight: bold; text-decoration: none;">wide approaches </del>to <del style="font-weight: bold; text-decoration: none;">experimental procedures</del>.<ref name="<del style="font-weight: bold; text-decoration: none;">BaumannBD</del>" /></div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">Structural databases, modeling software, sequence analysis tools, and data mining tools make up a significant portion of the information technology used in molecular informatics. Major databases that map proteins to </ins>the <ins style="font-weight: bold; text-decoration: none;">small molecules they interact with include European Bioinformatics Institute's ChEMBL, Canadian Institutes </ins>of <ins style="font-weight: bold; text-decoration: none;">Health Research's DrugBank and Human Metabolome Database, and National University of Singapore's Therapeutic Target Database.<ref name=</ins>"<ins style="font-weight: bold; text-decoration: none;">SouthanDBs">{{cite journal |url=http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3916886/ |journal=Molecular Informatics |title=Comparing the Chemical Structure and Protein Content of ChEMBL, DrugBank, Human Metabolome Database and the Therapeutic Target Database |author=Southan, Christopher; Sitzmann, Markus; Muresan</ins>, <ins style="font-weight: bold; text-decoration: none;">Sorel |volume=32 |issue=11–12 |pages=881–897 |year=December 2013 |doi=10.1002/minf.201300103 |accessdate=17 June 2015}}</ref> Major </ins>molecular <ins style="font-weight: bold; text-decoration: none;">design and </ins>modeling <ins style="font-weight: bold; text-decoration: none;">software includes [[Dassault Systèmes SA|Dassault Systèmes]]' Discovery Studio, Fujitsu's Scigress</ins>, <ins style="font-weight: bold; text-decoration: none;">and Schrödinger's Maestro. Data mining </ins>tools and <ins style="font-weight: bold; text-decoration: none;">techniques include the use of neural networks that classify, model</ins>, and <ins style="font-weight: bold; text-decoration: none;">auto</ins>-<ins style="font-weight: bold; text-decoration: none;">associate data; cluster-based compound analyses that use cluster algorithms to find and group potential compounds; and decision trees that use partitioning algorithms </ins>to <ins style="font-weight: bold; text-decoration: none;">better sort through heterogeneous data types</ins>.<ref name="<ins style="font-weight: bold; text-decoration: none;">ErtlInfo</ins>"<ins style="font-weight: bold; text-decoration: none;">>{{cite web |url=http:</ins>/<ins style="font-weight: bold; text-decoration: none;">/infochim.u-strasbg.fr/CS3/program/material/Ertl.pdf |format=PDF |title=Cheminformatics and its Role in the Modern Drug Discovery Process |author=Ertl, Peter |publisher=Novartis |accessdate=17 June 2015}}</ref><ref name="PahwaValid">{{cite journal |url=http://www.ijsce.org/attachments/File/ICCIN-2K14/4-ICCIN-2k14.pdf |format=PDF |journal=International Journal of Soft Computing and Engineering |title=Validation of SOMFA using Data Mining Technique |author=Pahwa, Payal; Papreja, Manju |volume=4 |issue=ICCIN-2K14 |year=March 2014 |issn=2231-2307 |accessdate=17 June 2015}}</ref</ins>></div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">Learning and research centers like the Icahn School of Medicine at Mount Sinai, University of Cambridge, and Washington University in St. Louis feature molecular informatics departments with informatics portals that give access to databases, software tools, and even advanced IT support. This includes Mount Sinai's Molecular Informatics Core (MIC), the Cambridge Crystallographic Data Centre (CCDC), and Washington University's Molecular Informatics Portal (MIP).<ref name="SinaiMol">{{cite web |url=http://icahn.mssm.edu/research/grant-application-resource-center/boilerplate-language/institution/institutes/experimental-therapeutics-institute/molecular-informatics-core |title=Experimental Therapeutics Institute > Molecular Informatics Core |publisher=Icahn School of Medicine at Mount Sinai |date=12 March 2012 |accessdate=17 June 2015}}</ref><ref name="CambridgeCryst">{{cite web |url=http://www.ccdc.cam.ac.uk/CCDC/Companyprofile/pages/CompanyProfile.aspx |title=The CCDC Profile |publisher=University of Cambridge |accessdate=17 June 2015}}</ref><ref name="WUSTLMol">{{cite web |url=http://cbmi.wustl.edu/?q=projects |title=CBMI - Projects |publisher=Washington University in St. Louis |accessdate=17 June 2015}}</ref></ins></div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">More recently, with the advent of "Big Data," molecular informatics is expanding its scope, turning to machine-learning tools for predictive modeling, improved 3-D visualization tools for analyzing molecular structure and function, and system-wide approaches to experimental procedures.<ref name="BaumannBD" /></ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">==See also==</ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">* [[Bioinformatics]]</ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">* [[Chemical informatics]]</ins></div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==Further reading==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==Further reading==</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* {{cite web |url=http://physchem.org.uk/Symp05/0_glen_physchemforum5.pdf |format=PDF |author=Glen, Robert C. |title=Molecular Informatics: A finger in every pie |publisher=PhysChem Forum - 5th Symposium |date=18 June 2008}}</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* {{cite web |url=http://physchem.org.uk/Symp05/0_glen_physchemforum5.pdf |format=PDF |author=Glen, Robert C. |title=Molecular Informatics: A finger in every pie |publisher=PhysChem Forum - 5th Symposium |date=18 June 2008}}</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"></del></div></td><td colspan="2"></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">==External links==</del></div></td><td colspan="2"></td></tr>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==References==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==References==</div></td></tr>
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Shawndouglas
https://www.limswiki.org/index.php?title=Molecular_informatics&diff=21080&oldid=prev
Shawndouglas: Fixed citation error.
2015-03-31T20:33:02Z
<p>Fixed citation error.</p>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==Informatics==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==Informatics==</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>With the advent of "Big Data," molecular informatics is turning to machine-learning tools for predictive modeling, improved 3-D visualization tools for analyzing molecular structure and function, and system-wide approaches to experimental procedures.<ref name="BaumannBD" / ></div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>With the advent of "Big Data," molecular informatics is turning to machine-learning tools for predictive modeling, improved 3-D visualization tools for analyzing molecular structure and function, and system-wide approaches to experimental procedures.<ref name="BaumannBD" /></div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
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Shawndouglas
https://www.limswiki.org/index.php?title=Molecular_informatics&diff=21079&oldid=prev
Shawndouglas: Added content.
2015-03-31T20:32:16Z
<p>Added content.</p>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>[[File:BoroPro in dipeptidyl peptidase IV.png|thumb|300px|right|A graphical example of protein-ligand docking using informatics tools]]</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>[[File:BoroPro in dipeptidyl peptidase IV.png|thumb|300px|right|A graphical example of protein-ligand docking using informatics tools]]</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>'''Molecular informatics''' is an integrative field of science that examines "chemical and biological data on both the molecular and systemic level" using a wide variety of information technologies.<ref name="BaumannFirst">{{cite journal |url=http://onlinelibrary.wiley.com/doi/10.1002/minf.201190001/full |journal=Molecular Informatics |title=Molecular Informatics - The First Year |author=Baumann, Knut; <del style="font-weight: bold; text-decoration: none;">Ecker</del>, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=30 |issue=1 |year=January 2011 |page=3 |doi=10.1002/minf.201190001 |accessdate=03 June 2014}}</ref> </div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>'''Molecular informatics''' is an integrative field of science that examines "chemical and biological data on both the molecular and systemic level" using a wide variety of information technologies.<ref name="BaumannFirst">{{cite journal |url=http://onlinelibrary.wiley.com/doi/10.1002/minf.201190001/full |journal=Molecular Informatics |title=Molecular Informatics - The First Year |author=Baumann, Knut; <ins style="font-weight: bold; text-decoration: none;">Becker</ins>, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=30 |issue=1 |year=January 2011 |page=3 |doi=10.1002/minf.201190001 |accessdate=03 June 2014}}</ref> </div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Molecular informatics is somewhat related to [[pharmacoinformatics]] in so much as it's used often in the field of drug design and discovery for "lead compound identification, drug target identification, and hit-to-lead optimization."<ref name="BaumannFirst" /><ref name="FlowerDrug">{{cite book |url=http://books.google.com/books?id=Dct237W7pH4C&pg=PA41 |chapter=Molecular Informatics: Sharpening Drug Design's Cutting Edge |title=Drug Design: Cutting Edge Approaches |author=Flower, Darren R. |publisher=Royal Society of Chemistry |pages=1–52 |year=2002 |isbn=9780854048168 |accessdate=03 June 2014}}</ref><ref name="BenderMolSim">{{cite journal |url=http://pubs.rsc.org/en/content/articlelanding/2004/ob/b409813g |journal=Organic & Biomolecular Chemistry |title=Molecular similarity: a key technique in molecular informatics |author=Bender, Andreas; Glen, Robert C. |volume=2 |issue=22 |pages=3204–3218 |year=October 2004 |doi=10.1039/B409813G |accessdate=03 June 2014}}</ref> Other applications include protein-ligand and protein-protein docking as well as biomolecular design.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Molecular informatics is somewhat related to [[pharmacoinformatics]] in so much as it's used often in the field of drug design and discovery for "lead compound identification, drug target identification, and hit-to-lead optimization."<ref name="BaumannFirst" /><ref name="FlowerDrug">{{cite book |url=http://books.google.com/books?id=Dct237W7pH4C&pg=PA41 |chapter=Molecular Informatics: Sharpening Drug Design's Cutting Edge |title=Drug Design: Cutting Edge Approaches |author=Flower, Darren R. |publisher=Royal Society of Chemistry |pages=1–52 |year=2002 |isbn=9780854048168 |accessdate=03 June 2014}}</ref><ref name="BenderMolSim">{{cite journal |url=http://pubs.rsc.org/en/content/articlelanding/2004/ob/b409813g |journal=Organic & Biomolecular Chemistry |title=Molecular similarity: a key technique in molecular informatics |author=Bender, Andreas; Glen, Robert C. |volume=2 |issue=22 |pages=3204–3218 |year=October 2004 |doi=10.1039/B409813G |accessdate=03 June 2014}}</ref> Other applications include protein-ligand and protein-protein docking as well as biomolecular design.</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==History==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==History==</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"></del></div></td><td colspan="2"></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>The field of molecular informatics arguably grew out of molecular modeling<ref name="GlenDeveloping">{{cite journal |url=http://pubs.rsc.org/en/content/articlelanding/2002/cc/b207793k |journal=Chemical Communications |title=Developing tools and standards in molecular informatics - Interview by Susan Aldridge |author=Glen, Robert |issue=23 |date=December 2002 |pages=2745–2747 |doi=10.1039/B207793K |accessdate=03 June 2014}}</ref><ref name="KorkinNewMod">{{cite book |url=http://dl.acm.org/citation.cfm?id=1087511 |title=A New Model for Molecular Representation and Classification: Formal Approach Based on the ETS Framework |author=Korkin, Dmitry |publisher=University of New Brunswick Fredericton |year=2003 |pages=652 |isbn=0612988686 |accessdate=03 June 2014}}</ref><ref name="BaumannMI">{{cite journal |url=http://onlinelibrary.wiley.com/doi/10.1002/minf.201290001/full |journal=Molecular Informatics |title=Molecular Informatics - A Leading Discipline in a Complex Emerging Field |author=Baumann, Knut; Ecker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=31 |issue=1 |year=January 2012 |page=3 |doi=10.1002/minf.201290001 |accessdate=03 June 2014}}</ref>, a tool of [[Chemical informatics|chemoinformatics]] that uses theoretical methods and computational techniques to replicate the behavior of molecules, often as a three-dimensional representation. Gradually, the fields of biology, chemistry, and [[Informatics (academic field)|informatics]] began to integrate, as the editors of the journal ''Molecular Informatics'' noted in a 2012 editorial:</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>The field of molecular informatics arguably grew out of molecular modeling<ref name="GlenDeveloping">{{cite journal |url=http://pubs.rsc.org/en/content/articlelanding/2002/cc/b207793k |journal=Chemical Communications |title=Developing tools and standards in molecular informatics - Interview by Susan Aldridge |author=Glen, Robert |issue=23 |date=December 2002 |pages=2745–2747 |doi=10.1039/B207793K |accessdate=03 June 2014}}</ref><ref name="KorkinNewMod">{{cite book |url=http://dl.acm.org/citation.cfm?id=1087511 |title=A New Model for Molecular Representation and Classification: Formal Approach Based on the ETS Framework |author=Korkin, Dmitry |publisher=University of New Brunswick Fredericton |year=2003 |pages=652 |isbn=0612988686 |accessdate=03 June 2014}}</ref><ref name="BaumannMI">{{cite journal |url=http://onlinelibrary.wiley.com/doi/10.1002/minf.201290001/full |journal=Molecular Informatics |title=Molecular Informatics - A Leading Discipline in a Complex Emerging Field |author=Baumann, Knut; Ecker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=31 |issue=1 |year=January 2012 |page=3 |doi=10.1002/minf.201290001 |accessdate=03 June 2014}}</ref>, a tool of [[Chemical informatics|chemoinformatics]] that uses theoretical methods and computational techniques to replicate the behavior of molecules, often as a three-dimensional representation. Gradually, the fields of biology, chemistry, and [[Informatics (academic field)|informatics]] began to integrate, as the editors of the journal ''Molecular Informatics'' noted in a 2012 editorial:</div></td></tr>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>As informatics and molecular modeling began playing a more important role in chemical and biological research, the fields of [[bioinformatics]] and chemoinformatics emerged, with the concept of molecular informatics in turn forming around them.<ref name="BaumannMI" /><ref name="FlowerDrug" /><ref name="ErikksonMulti">{{cite book |url=http://books.google.com/books?id=2CHrDa-kBSYC&pg=PA85 |chapter=Chapter 21: Chem- and Bioinformatics |title=Multi- and Megavariate Data Analysis, Part 2, Advanced Applications and Method Extensions |author=Eriksson, L.; Johansson, E.; Kettaneh-Wold, N.; Trygg, J.; Wikström, C.; Wold, S. |publisher=MKS Umetrics AB |pages=85–97 |year=2006 |isbn=9789197373036}}</ref></div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>As informatics and molecular modeling began playing a more important role in chemical and biological research, the fields of [[bioinformatics]] and chemoinformatics emerged, with the concept of molecular informatics in turn forming around them.<ref name="BaumannMI" /><ref name="FlowerDrug" /><ref name="ErikksonMulti">{{cite book |url=http://books.google.com/books?id=2CHrDa-kBSYC&pg=PA85 |chapter=Chapter 21: Chem- and Bioinformatics |title=Multi- and Megavariate Data Analysis, Part 2, Advanced Applications and Method Extensions |author=Eriksson, L.; Johansson, E.; Kettaneh-Wold, N.; Trygg, J.; Wikström, C.; Wold, S. |publisher=MKS Umetrics AB |pages=85–97 |year=2006 |isbn=9789197373036}}</ref></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">==Application==</ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">Molecular informatics can help tackle problems and tasks such as the following<ref name="BaumannFirst" /><ref name="BaumannMI" /><ref name="BenderMol">{{cite web |url=http://pubs.rsc.org/en/Content/ArticleLanding/2004/OB/b409813g#!divAbstract |title=Molecular similarity: a key technique in molecular informatics |journal=Organic & Biomolecular Chemistry |author=Bender, Andreas; Glen, Robert C. |volume=2 |issue=22 |pages=3204–3218 |year=November 2004 |pmid=15534697 |doi=10.1039/B409813G}}</ref><ref name="BaumannBD">{{cite web |url=http://onlinelibrary.wiley.com/doi/10.1002/minf.201580131/full |title=Systems Approaches and Big Data in Molecular Informatics |journal=Molecular Informantics |author=Baumann, Knut; Becker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=34 |issue=1 |pages=2 |year=January 2015 |doi=10.1002/minf.201580131}}</ref>:</ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">* documenting and studying protein-ligand and protein-protein docking</ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">* designing, studying, and identifying pharmaceutical solutions for health problems</ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">* identifying "genetic and epigenetic signals related to diseases"</ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">* calculating chemical properties of molecular and sub-molecular interactions</ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">* mining small molecule and drug target databases</ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">* using machine learning techniques to generate models of candidate molecule properties</ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">* grouping molecules into practical divisions by biological and physicochemical properties</ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">==Informatics==</ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">With the advent of "Big Data," molecular informatics is turning to machine-learning tools for predictive modeling, improved 3-D visualization tools for analyzing molecular structure and function, and system-wide approaches to experimental procedures.<ref name="BaumannBD" / ></ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">==Further reading==</ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">* {{cite web |url=http://physchem.org.uk/Symp05/0_glen_physchemforum5.pdf |format=PDF |author=Glen, Robert C. |title=Molecular Informatics: A finger in every pie |publisher=PhysChem Forum - 5th Symposium |date=18 June 2008}}</ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">==External links==</ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==References==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==References==</div></td></tr>
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Shawndouglas: Added image.
2014-06-05T17:49:41Z
<p>Added image.</p>
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 17:49, 5 June 2014</td>
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<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">[[File:BoroPro in dipeptidyl peptidase IV.png|thumb|300px|right|A graphical example of protein-ligand docking using informatics tools]]</ins></div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Molecular informatics''' is an integrative field of science that examines "chemical and biological data on both the molecular and systemic level" using a wide variety of information technologies.<ref name="BaumannFirst">{{cite journal |url=http://onlinelibrary.wiley.com/doi/10.1002/minf.201190001/full |journal=Molecular Informatics |title=Molecular Informatics - The First Year |author=Baumann, Knut; Ecker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=30 |issue=1 |year=January 2011 |page=3 |doi=10.1002/minf.201190001 |accessdate=03 June 2014}}</ref> </div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Molecular informatics''' is an integrative field of science that examines "chemical and biological data on both the molecular and systemic level" using a wide variety of information technologies.<ref name="BaumannFirst">{{cite journal |url=http://onlinelibrary.wiley.com/doi/10.1002/minf.201190001/full |journal=Molecular Informatics |title=Molecular Informatics - The First Year |author=Baumann, Knut; Ecker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=30 |issue=1 |year=January 2011 |page=3 |doi=10.1002/minf.201190001 |accessdate=03 June 2014}}</ref> </div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
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Shawndouglas
https://www.limswiki.org/index.php?title=Molecular_informatics&diff=14665&oldid=prev
Shawndouglas: Clarify start.
2014-06-03T17:17:13Z
<p>Clarify start.</p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 17:17, 3 June 2014</td>
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<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>'''Molecular informatics''' is an integrative field of science that examines "chemical and biological data on both the molecular and systemic level.<del style="font-weight: bold; text-decoration: none;">"</del><ref name="BaumannFirst">{{cite journal |url=http://onlinelibrary.wiley.com/doi/10.1002/minf.201190001/full |journal=Molecular Informatics |title=Molecular Informatics - The First Year |author=Baumann, Knut; Ecker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=30 |issue=1 |year=January 2011 |page=3 |doi=10.1002/minf.201190001 |accessdate=03 June 2014}}</ref> </div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>'''Molecular informatics''' is an integrative field of science that examines "chemical and biological data on both the molecular and systemic level<ins style="font-weight: bold; text-decoration: none;">" using a wide variety of information technologies</ins>.<ref name="BaumannFirst">{{cite journal |url=http://onlinelibrary.wiley.com/doi/10.1002/minf.201190001/full |journal=Molecular Informatics |title=Molecular Informatics - The First Year |author=Baumann, Knut; Ecker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=30 |issue=1 |year=January 2011 |page=3 |doi=10.1002/minf.201190001 |accessdate=03 June 2014}}</ref> </div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Molecular informatics is somewhat related to [[pharmacoinformatics]] in so much as it's used often in the field of drug design and discovery for "lead compound identification, drug target identification, and hit-to-lead optimization."<ref name="BaumannFirst" /><ref name="FlowerDrug">{{cite book |url=http://books.google.com/books?id=Dct237W7pH4C&pg=PA41 |chapter=Molecular Informatics: Sharpening Drug Design's Cutting Edge |title=Drug Design: Cutting Edge Approaches |author=Flower, Darren R. |publisher=Royal Society of Chemistry |pages=1–52 |year=2002 |isbn=9780854048168 |accessdate=03 June 2014}}</ref><ref name="BenderMolSim">{{cite journal |url=http://pubs.rsc.org/en/content/articlelanding/2004/ob/b409813g |journal=Organic & Biomolecular Chemistry |title=Molecular similarity: a key technique in molecular informatics |author=Bender, Andreas; Glen, Robert C. |volume=2 |issue=22 |pages=3204–3218 |year=October 2004 |doi=10.1039/B409813G |accessdate=03 June 2014}}</ref> Other applications include protein-ligand and protein-protein docking as well as biomolecular design.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Molecular informatics is somewhat related to [[pharmacoinformatics]] in so much as it's used often in the field of drug design and discovery for "lead compound identification, drug target identification, and hit-to-lead optimization."<ref name="BaumannFirst" /><ref name="FlowerDrug">{{cite book |url=http://books.google.com/books?id=Dct237W7pH4C&pg=PA41 |chapter=Molecular Informatics: Sharpening Drug Design's Cutting Edge |title=Drug Design: Cutting Edge Approaches |author=Flower, Darren R. |publisher=Royal Society of Chemistry |pages=1–52 |year=2002 |isbn=9780854048168 |accessdate=03 June 2014}}</ref><ref name="BenderMolSim">{{cite journal |url=http://pubs.rsc.org/en/content/articlelanding/2004/ob/b409813g |journal=Organic & Biomolecular Chemistry |title=Molecular similarity: a key technique in molecular informatics |author=Bender, Andreas; Glen, Robert C. |volume=2 |issue=22 |pages=3204–3218 |year=October 2004 |doi=10.1039/B409813G |accessdate=03 June 2014}}</ref> Other applications include protein-ligand and protein-protein docking as well as biomolecular design.</div></td></tr>
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Shawndouglas
https://www.limswiki.org/index.php?title=Molecular_informatics&diff=14664&oldid=prev
Shawndouglas: Added content.
2014-06-03T17:15:08Z
<p>Added content.</p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 17:15, 3 June 2014</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1">Line 1:</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Molecular informatics''' is an integrative field of science that examines "chemical and biological data on both the molecular and systemic level."<ref name="BaumannFirst">{{cite journal |url=http://onlinelibrary.wiley.com/doi/10.1002/minf.201190001/full |journal=Molecular Informatics |title=Molecular Informatics - The First Year |author=Baumann, Knut; Ecker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=30 |issue=1 |year=January 2011 |page=3 |doi=10.1002/minf.201190001 |accessdate=03 June 2014}}</ref> </div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Molecular informatics''' is an integrative field of science that examines "chemical and biological data on both the molecular and systemic level."<ref name="BaumannFirst">{{cite journal |url=http://onlinelibrary.wiley.com/doi/10.1002/minf.201190001/full |journal=Molecular Informatics |title=Molecular Informatics - The First Year |author=Baumann, Knut; Ecker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=30 |issue=1 |year=January 2011 |page=3 |doi=10.1002/minf.201190001 |accessdate=03 June 2014}}</ref> </div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">Molecular informatics is somewhat related to [[pharmacoinformatics]] in so much as it's used often in the field of drug design and discovery for "lead compound identification, drug target identification, and hit-to-lead optimization."<ref name="BaumannFirst" /><ref name="FlowerDrug">{{cite book |url=http://books.google.com/books?id=Dct237W7pH4C&pg=PA41 |chapter=Molecular Informatics: Sharpening Drug Design's Cutting Edge |title=Drug Design: Cutting Edge Approaches |author=Flower, Darren R. |publisher=Royal Society of Chemistry |pages=1–52 |year=2002 |isbn=9780854048168 |accessdate=03 June 2014}}</ref><ref name="BenderMolSim">{{cite journal |url=http://pubs.rsc.org/en/content/articlelanding/2004/ob/b409813g |journal=Organic & Biomolecular Chemistry |title=Molecular similarity: a key technique in molecular informatics |author=Bender, Andreas; Glen, Robert C. |volume=2 |issue=22 |pages=3204–3218 |year=October 2004 |doi=10.1039/B409813G |accessdate=03 June 2014}}</ref> Other applications include protein-ligand and protein-protein docking as well as biomolecular design.</ins></div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==History==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==History==</div></td></tr>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><blockquote>"Later on, when the few protein structures available could be analysed with the first graphical molecular modelling packages, the automated docking of ligands into the binding cavities of proteins offered a means to generate hypotheses of protein-ligand interactions at the atomic level. These were exciting times for some of the chemists and biologists that envisaged the wealth of opportunities that integrating informatics into those traditional disciplines could offer for gaining a deeper understanding, but also widening the scope, of how small molecules interact with macromolecules."<ref name="BaumannMI" /></blockquote></div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><blockquote>"Later on, when the few protein structures available could be analysed with the first graphical molecular modelling packages, the automated docking of ligands into the binding cavities of proteins offered a means to generate hypotheses of protein-ligand interactions at the atomic level. These were exciting times for some of the chemists and biologists that envisaged the wealth of opportunities that integrating informatics into those traditional disciplines could offer for gaining a deeper understanding, but also widening the scope, of how small molecules interact with macromolecules."<ref name="BaumannMI" /></blockquote></div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>As informatics and molecular modeling began playing a more important role in chemical and biological research, the fields of [[bioinformatics]] and chemoinformatics emerged, with the concept of molecular informatics in turn forming around them.<ref name="BaumannMI" /><ref name="FlowerDrug"<del style="font-weight: bold; text-decoration: none;">>{{cite book |url=http:</del>/<del style="font-weight: bold; text-decoration: none;">/books.google.com/books?id=Dct237W7pH4C&pg=PA41 |chapter=Molecular Informatics: Sharpening Drug Design's Cutting Edge |title=Drug Design: Cutting Edge Approaches |author=Flower, Darren R. |publisher=Royal Society of Chemistry |pages=1–52 |year=2002 |isbn=9780854048168 |accessdate=03 June 2014}}</ref</del>><ref name="ErikksonMulti">{{cite book |url=http://books.google.com/books?id=2CHrDa-kBSYC&pg=PA85 |chapter=Chapter 21: Chem- and Bioinformatics |title=Multi- and Megavariate Data Analysis, Part 2, Advanced Applications and Method Extensions |author=Eriksson, L.; Johansson, E.; Kettaneh-Wold, N.; Trygg, J.; Wikström, C.; Wold, S. |publisher=MKS Umetrics AB |pages=85–97 |year=2006 |isbn=9789197373036}}</ref></div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>As informatics and molecular modeling began playing a more important role in chemical and biological research, the fields of [[bioinformatics]] and chemoinformatics emerged, with the concept of molecular informatics in turn forming around them.<ref name="BaumannMI" /><ref name="FlowerDrug" /><ref name="ErikksonMulti">{{cite book |url=http://books.google.com/books?id=2CHrDa-kBSYC&pg=PA85 |chapter=Chapter 21: Chem- and Bioinformatics |title=Multi- and Megavariate Data Analysis, Part 2, Advanced Applications and Method Extensions |author=Eriksson, L.; Johansson, E.; Kettaneh-Wold, N.; Trygg, J.; Wikström, C.; Wold, S. |publisher=MKS Umetrics AB |pages=85–97 |year=2006 |isbn=9789197373036}}</ref></div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==References==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==References==</div></td></tr>
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Shawndouglas
https://www.limswiki.org/index.php?title=Molecular_informatics&diff=14663&oldid=prev
Shawndouglas: Added content. Saving and adding more.
2014-06-03T17:00:02Z
<p>Added content. Saving and adding more.</p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
<col class="diff-marker" />
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 17:00, 3 June 2014</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1">Line 1:</td>
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<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">'''Molecular informatics''' is an integrative field of science that examines "chemical and biological data on both the molecular and systemic level."<ref name="BaumannFirst">{{cite journal |url=http://onlinelibrary.wiley.com/doi/10.1002/minf.201190001/full |journal=Molecular Informatics |title=Molecular Informatics - The First Year |author=Baumann, Knut; Ecker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=30 |issue=1 |year=January 2011 |page=3 |doi=10.1002/minf.201190001 |accessdate=03 June 2014}}</ref> </ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">==History==</ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">The field of molecular informatics arguably grew out of molecular modeling<ref name="GlenDeveloping">{{cite journal |url=http://pubs.rsc.org/en/content/articlelanding/2002/cc/b207793k |journal=Chemical Communications |title=Developing tools and standards in molecular informatics - Interview by Susan Aldridge |author=Glen, Robert |issue=23 |date=December 2002 |pages=2745–2747 |doi=10.1039/B207793K |accessdate=03 June 2014}}</ref><ref name="KorkinNewMod">{{cite book |url=http://dl.acm.org/citation.cfm?id=1087511 |title=A New Model for Molecular Representation and Classification: Formal Approach Based on the ETS Framework |author=Korkin, Dmitry |publisher=University of New Brunswick Fredericton |year=2003 |pages=652 |isbn=0612988686 |accessdate=03 June 2014}}</ref><ref name="BaumannMI">{{cite journal |url=http://onlinelibrary.wiley.com/doi/10.1002/minf.201290001/full |journal=Molecular Informatics |title=Molecular Informatics - A Leading Discipline in a Complex Emerging Field |author=Baumann, Knut; Ecker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert |volume=31 |issue=1 |year=January 2012 |page=3 |doi=10.1002/minf.201290001 |accessdate=03 June 2014}}</ref>, a tool of [[Chemical informatics|chemoinformatics]] that uses theoretical methods and computational techniques to replicate the behavior of molecules, often as a three-dimensional representation. Gradually, the fields of biology, chemistry, and [[Informatics (academic field)|informatics]] began to integrate, as the editors of the journal ''Molecular Informatics'' noted in a 2012 editorial:</ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"><blockquote>"Later on, when the few protein structures available could be analysed with the first graphical molecular modelling packages, the automated docking of ligands into the binding cavities of proteins offered a means to generate hypotheses of protein-ligand interactions at the atomic level. These were exciting times for some of the chemists and biologists that envisaged the wealth of opportunities that integrating informatics into those traditional disciplines could offer for gaining a deeper understanding, but also widening the scope, of how small molecules interact with macromolecules."<ref name="BaumannMI" /></blockquote></ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">As informatics and molecular modeling began playing a more important role in chemical and biological research, the fields of [[bioinformatics]] and chemoinformatics emerged, with the concept of molecular informatics in turn forming around them.<ref name="BaumannMI" /><ref name="FlowerDrug">{{cite book |url=http://books.google.com/books?id=Dct237W7pH4C&pg=PA41 |chapter=Molecular Informatics: Sharpening Drug Design's Cutting Edge |title=Drug Design: Cutting Edge Approaches |author=Flower, Darren R. |publisher=Royal Society of Chemistry |pages=1–52 |year=2002 |isbn=9780854048168 |accessdate=03 June 2014}}</ref><ref name="ErikksonMulti">{{cite book |url=http://books.google.com/books?id=2CHrDa-kBSYC&pg=PA85 |chapter=Chapter 21: Chem- and Bioinformatics |title=Multi- and Megavariate Data Analysis, Part 2, Advanced Applications and Method Extensions |author=Eriksson, L.; Johansson, E.; Kettaneh-Wold, N.; Trygg, J.; Wikström, C.; Wold, S. |publisher=MKS Umetrics AB |pages=85–97 |year=2006 |isbn=9789197373036}}</ref></ins></div></td></tr>
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<tr><td colspan="2"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">==References==</ins></div></td></tr>
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https://www.limswiki.org/index.php?title=Molecular_informatics&diff=7120&oldid=prev
Shawndouglas: Updated cat.
2011-11-22T21:45:06Z
<p>Updated cat.</p>
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