Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)

Yvonne C Martin, Ruben Abagyan, György G. Ferenczy, Val J Gillet, Tudor I Oprea, Johan Ulander, David Winkler, Nicolai S Zefirov

Research output: Contribution to journalArticleOtherpeer-review

8 Citations (Scopus)


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, 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 Working Party of eight experts was assembled. They produced explanatory definitions of more than 150 new and revised terms.

Original languageEnglish
Pages (from-to)239-264
Number of pages26
JournalPure and Applied Chemistry
Issue number3
Publication statusPublished - 1 Mar 2016
Externally publishedYes


  • chemoinformatics
  • computational chemistry
  • computer modeling
  • computer models
  • computer-aided molecular design
  • drug design
  • drug discovery
  • IUPAC Chemistry and Human Health Division
  • QSAR

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