Journal article
Established and Emerging Trends in Computational Drug Discovery in the Structural Genomics Era
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.
Language: | English |
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Year: | 2012 |
Pages: | 29-41 |
ISSN: | 18791301 , 10745521 , 24519448 and 24519456 |
Types: | Journal article |
DOI: | 10.1016/j.chembiol.2011.12.007 |