33 No. 4
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The aim of this project is to provide a useful glossary for medicinal chemists and computational chemists in industrial and academic research, as well as for teaching. It has been 14 years since the publication of “Glossary of Terms Used in Computational Drug Design” (Pure Appl. Chem., Vol. 69, No.5, pp.1137-1152, 1997; doi:10.1351/pac199769051137). During this time the subject has undergone considerable change, particularly because the new high-throughput technologies and the genomics revolution have fueled a need for novel computational methods to handle the resulting data deluge. In addition, simple computational tools are now available for use by medicinal chemists. The glossary will provide intellectual support for conversations between laboratory and computational chemists and for the interpretation of calculations that a bench chemist or student might perform.
The glossary will include terms in common use in computational support of drug discovery. If needed, it will update the approximately 100 definitions in the 1997 report. In addition, the glossary will add hundreds of new terms that describe methods used in virtual screening, data mining, and cheminformatics. For example, there will be an entry for the IUPAC InChI textual definition of a molecular structure, for ROC curves that describe the simulated ability of a virtual screening method to retrieve actives from a database that includes many inactives, and for recursive partitioning that attempts to define the combination of molecular properties that distinguish active from inactive molecules. It is anticipated that the glossary will at least triple in size.
last modified 30 June 2011.
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