Project Details Update of Glossary Terms used in Computational Drug Design

Project No.:
Start Date:
01 February 2011
End Date:
22 January 2016


The aim is to provide a useful glossary for medicinal chemists and computational chemists in research in industry and academia as well as for teaching. It is 13 years since the publication of Glossary of Terms Used in Computational Drug Design. In this period the subject has undergone considerable change particularly because the new high throughput technologies and the genomics revolution have fuelled 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. For example, the current web page lists the Protein Data Bank (PDB) as maintained at Brookhaven National Library, whereas it is now maintained in the US at Rutgers University with complementary sites in Europe and Japan. In addition, it will add hundreds of new terms that describe methods used in virtual screening, datamining, 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.


July 2011 – project announcement published in Chem. Int. July-August, p. 19

Computational drug design is a rapidly changing field that plays an increasingly important role in medicinal chemistry. Since the publication of the first glossary in 1997 (Pure Appl. Chem., 1997, Vol. 69, No. 5, pp. 1137-1152., substantial changes have occurred in both medicinal chemistry and computational drug design. This has resulted in the use of many new terms and the consequent necessity to update the previous glossary. For this purpose a task group was assembled who will produce explanatory definitions of more than 200 new and revised terms.

Jan 2013 – the provisional recommendations titled “Glossary Terms Used in Computational Drug Design, Part II” was made available for public review until 31 May 2013.

March 2016 – The manuscript “Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)” Pure and Applied Chemistry, 88(3), pp. 239-264, 2016 (DOI 10.1515/pac-2012-1204)

Project completed

Page last updated: 13 Oct 2016