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Pharmacoinformatics
From LIMSWiki

Pharmacoinformatics (or pharmacy informatics) is a sub-discipline of

chemoinformatics involving "the application of information technology in drug discovery
and development."[1] The eld incorporates knowledge from numerous other disciplines,
including bioinformatics, cancer informatics, immunoinformatics, neuroinformatics, and
toxicoinformatics.[1]

An alternate, more healthcare-related denition was suggested by the Healthcare

Information and Management Systems Society (HIMSS) in 2007, describing
pharmacoinformatics as "the scientic eld 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]
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 eld of
pharmacoinformatics.

Contents
1 Techniques and tools
1.1 Virtual screening
1.2 Other databases and systems
2 Further reading
3 References

Techniques and tools

Virtual screening

Virtual screening technology is vital to the eld of pharmacoinformatics, with scientists heavily using it to computationally screen existing compound databases for hit/lead
identications 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 eciency 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 eld 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 specic 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 articial neural networks provide valuable data to assist researchers looking for pharmaceutical methods of combating cancer. [1]

Further reading
Gasmelseid, Tagelsir Mohamed (2012). Pharmacoinformatics and Drug Discovery Technologies: Theories and Applications (http://books.google.com

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Pharmacoinformatics - LIMSWiki http://www.limswiki.org/index.php/Pharmacoinformatics

/books?id=fL3VygAACAAJ). Medical Information Science Reference. pp.418. ISBN (http://en.wikipedia.org/wiki/International_Standard_Book_Number) 9781466603097.

http://books.google.com/books?id=fL3VygAACAAJ.

References
1. Bharatam, Prasad V.; Khanna, Smriti; Francis, Sandrea M.; Gad, Shayne Cox (ed.) (2008). "Chapter 1: Modeling and Informatics in Drug Design" (http://books.google.com
/books?id=ip05coBWSrsC&pg=PA22). Preclinical Development Handbook: ADME and Biopharmaceutical Properties. John Wiley & Sons. pp.146. ISBN
(http://en.wikipedia.org/wiki/International_Standard_Book_Number) 9780470249024. http://books.google.com/books?id=ip05coBWSrsC&pg=PA22. Retrieved 30 May 2014.
2. "5. HIMSS Pharmacy Informatics Task Force Develops Denition" (https://web.archive.org/web/20070619055803/http://www.himss.org/content/les/ENews
/2007/indi_20070103.htm). HIMSS E-News. HIMSS. 03 January 2007. Archived from the original (http://www.himss.org/content/les/ENews/2007/indi_20070103.htm) on 19
June 2007. https://web.archive.org/web/20070619055803/http://www.himss.org/content/les/ENews/2007/indi_20070103.htm. Retrieved 30 May 2014.
3. Leach, Andrew R.; Gillet, Valerie J. (2007). An Introduction to Chemoinformatics (http://books.google.com/books?id=4z7Q87HgBdwC&printsec=frontcover). Springer.
pp.256. ISBN (http://en.wikipedia.org/wiki/International_Standard_Book_Number) 9781402062902. http://books.google.com/books?id=4z7Q87HgBdwC&
printsec=frontcover. Retrieved 19 May 2014.

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