Difference between revisions of "Molecular informatics"
From LIMSWiki
Jump to navigationJump to searchShawndouglas (talk | contribs) (Updated cat.) |
Shawndouglas (talk | contribs) (Added content. Saving and adding more.) |
||
| Line 1: | Line 1: | ||
'''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> | |||
==History== | |||
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: | |||
<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> | |||
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> | |||
==References== | |||
<references /> | |||
<!---Place all category tags here--> | |||
[[Category:Informatics]] | [[Category:Informatics]] | ||
Revision as of 17:00, 3 June 2014
Molecular informatics is an integrative field of science that examines "chemical and biological data on both the molecular and systemic level."[1]
History
The field of molecular informatics arguably grew out of molecular modeling[2][3][4], a tool of 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 began to integrate, as the editors of the journal Molecular Informatics noted in a 2012 editorial:
"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."[4]
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.[4][5][6]
References
- ↑ Baumann, Knut; Ecker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert (January 2011). "Molecular Informatics - The First Year". Molecular Informatics 30 (1): 3. doi:10.1002/minf.201190001. http://onlinelibrary.wiley.com/doi/10.1002/minf.201190001/full. Retrieved 03 June 2014.
- ↑ Glen, Robert (December 2002). "Developing tools and standards in molecular informatics - Interview by Susan Aldridge". Chemical Communications (23): 2745–2747. doi:10.1039/B207793K. http://pubs.rsc.org/en/content/articlelanding/2002/cc/b207793k. Retrieved 03 June 2014.
- ↑ Korkin, Dmitry (2003). A New Model for Molecular Representation and Classification: Formal Approach Based on the ETS Framework. University of New Brunswick Fredericton. pp. 652. ISBN 0612988686. http://dl.acm.org/citation.cfm?id=1087511. Retrieved 03 June 2014.
- ↑ 4.0 4.1 4.2 Baumann, Knut; Ecker, Gerhard F.; Mestres, Jordi; Schneider, Gisbert (January 2012). "Molecular Informatics - A Leading Discipline in a Complex Emerging Field". Molecular Informatics 31 (1): 3. doi:10.1002/minf.201290001. http://onlinelibrary.wiley.com/doi/10.1002/minf.201290001/full. Retrieved 03 June 2014.
- ↑ Flower, Darren R. (2002). "Molecular Informatics: Sharpening Drug Design's Cutting Edge". Drug Design: Cutting Edge Approaches. Royal Society of Chemistry. pp. 1–52. ISBN 9780854048168. http://books.google.com/books?id=Dct237W7pH4C&pg=PA41. Retrieved 03 June 2014.
- ↑ Eriksson, L.; Johansson, E.; Kettaneh-Wold, N.; Trygg, J.; Wikström, C.; Wold, S. (2006). "Chapter 21: Chem- and Bioinformatics". Multi- and Megavariate Data Analysis, Part 2, Advanced Applications and Method Extensions. MKS Umetrics AB. pp. 85–97. ISBN 9789197373036. http://books.google.com/books?id=2CHrDa-kBSYC&pg=PA85.
