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The creation of pharmacophores — models explaining how structurally diverse ligands can bind to a common receptor site — are used in virtual screening, which is vital to the field of pharmacoinformatics.

Pharmacoinformatics (or pharmacy informatics) is a sub-discipline of chemoinformatics involving "the application of information technology in drug discovery and development."[1] The field incorporates knowledge from numerous other disciplines, including bioinformatics, cancer informatics, immunoinformatics, neuroinformatics, and toxicoinformatics.[1]

An alternate, more healthcare-related definition was suggested by the Healthcare Information and Management Systems Society (HIMSS) in 2007, describing pharmacoinformatics as "the scientific field that focuses on medication-related data and knowledge within the continuum of healthcare systems — including its acquisition, storage, analysis, use, and dissemination — in the delivery of optimal medication-related patient care and health outcomes."[2]

Techniques and tools

Virtual screening

Virtual screening technology is vital to the field of pharmacoinformatics, with scientists heavily using it to computationally screen existing compound databases for hit/lead identifications rather than to conduct the actual molecular interaction and chemical research from scratch.[1] In contrast to high-throughput screening, virtual screening involves computationally screening in silico libraries of compounds, by means of various methods such as docking, to identify members likely to possess desired properties such as biological activity against a given target. In some cases, combinatorial chemistry is used in the development of the library to increase the efficiency in mining the chemical space. More commonly, a diverse library of small molecules or natural products is screened.[3] Such research often leads to positive results in the field of drug discovery; however, the process requires informatics tools to process data from virtual libraries, let alone store and organize them.

Other databases and systems

Neuroinformatics databases are useful in drug discovery as they provide data concerning the macro- and microscopic structure and function of the human brain, including research into the blood-brain barrier and its limitations in allowing therapeutic agents to specific regions of the brain. Immunoinformatics databases often provide data relevant to pharmaceuticals that come from immunobiology and vaccinology research. Toxicity prediction tools allow researchers to quantitatively assess the toxicity of chemical species. And cancer informatics databases and artificial neural networks provide valuable data to assist researchers looking for pharmaceutical methods of combating cancer.[1]

Further reading


  1. 1.0 1.1 1.2 1.3 Bharatam, Prasad V.; Khanna, Smriti; Francis, Sandrea M.; Gad, Shayne Cox (ed.) (2008). "Chapter 1: Modeling and Informatics in Drug Design". Preclinical Development Handbook: ADME and Biopharmaceutical Properties. John Wiley & Sons. pp. 1–46. ISBN 9780470249024. Retrieved 30 May 2014. 
  2. "5. HIMSS Pharmacy Informatics Task Force Develops Definition". HIMSS E-News. HIMSS. 3 January 2007. Archived from the original on 19 June 2007. Retrieved 30 May 2014. 
  3. Leach, Andrew R.; Gillet, Valerie J. (2007). An Introduction to Chemoinformatics. Springer. pp. 256. ISBN 9781402062902. Retrieved 19 May 2014.