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Chem Biol. 2012 Jan 27;19(1):29-41. doi: 10.1016/j.chembiol.2011.12.007.

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

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1
Center for Biological Sequences Analysis, Department of Systems Biology, Technical University of Denmark, 2800 Kongens Lyngby, Denmark.

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.

PMID:
22284352
DOI:
10.1016/j.chembiol.2011.12.007
[Indexed for MEDLINE]
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