Lead discovery virtual screening

Wilton DJ, Willett P, Mullier G, Lawson K. Comparison of ranking methods for virtual screening in lead-discovery programmes. J Chem Inf Comput Sci 2003 43 469-74. 

Langer T, Hoffmann RD. Virtual screening an effective tool for lead structure discovery Curr Pharm Des 2001 7 509-27. 

Oprea TI, Matter H. Integrating virtual screening in lead discovery. Curr Opin Chem Biol 2004 8 349-358. 

Keywords VS, Virtual Screening, Lead discovery, lead, HTS, Pharmacophore-Based, Structure-Based, Fragment-based, Ligand-based, Docking, Scoring, hybrid workflows, VS strategy, Benchmarking VS... 

It should be pointed out that one is focused on properties of molecules in the absence of the receptor in contrast to the detailed focus on the complex in drug design studies. Many approaches to similarity fail to even consider chirality, a common discriminator of receptors. For a recent overview of the current status of virtual screening in lead discovery, see the review by Oprea and Matter [82]. 

Oprea, T.I. Virtual screening in lead discovery a viewpoint. Molecules 2002, 7, 51-62. 

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