Established and emerging trends in computational drug discovery in the structural genomics era

Olivier Taboureau, Jonathan Bayldon Baell, Juan Fernandez-Recio, Bruno O Villoutreix

Research output: Contribution to journalArticleResearchpeer-review

52 Citations (Scopus)

Abstract

Bioinformatics and chemoinformatics approaches contribute to hit discovery, hit-to-lead optimization, safety profiling, and target identification and enhance our overall understanding of the health and disease states. A vast repertoire of computational methods has been reported and increasingly combined in order to address more and more challenging targets or complex molecular mechanisms in the context of large-scale integration of structure and bioactivity data produced by private and public drug research. This review explores some key computational methods directly linked to drug discovery and chemical biology with a special emphasis on compound collection preparation, virtual screening, protein docking, and systems pharmacology. A list of generally freely available software packages and online resources is provided, and examples of successful applications are briefly commented upon.
Original languageEnglish
Pages (from-to)29 - 41
Number of pages13
JournalChemistry and Biology
Volume19
Issue number1
DOIs
Publication statusPublished - 2012
Externally publishedYes

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