Subject: Re: CCL:Virtual screening

From: szilva/at/computer.org
Date: Fri, 31 Oct 2003 08:54:02 +0100 (CET)

On Thu, 30 Oct 2003 Anil.Nair/at/aventis.com wrote:
> I was wondering whether there is any studies/statistics regarding the success
> of virtual screening (including docking and pharmacophore based search)
> across different targets and/or target families.

Hello, I can speak about docking only, some references:

M. Stahl & M. Rarey:
Detailed Analysis of Scoring Functions for Virtual Screening
J. Med. Chem. 2001, 44, 1035-1042

C. Bissantz, G. Folkers, and D. Rognan:
Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of
Different Docking/Scoring Combinations
J. Med. Chem. 2000, 43, 4759-4767

Also the Glide tech note is very useful:
http://www.schrodinger.com/docs/fd2_2002_2/pdf/fd25_technical_notes.pdf
(it is analysing only one docking platform but with many targets, check
the "Database enrichment" section).

Hope it helps:
Szilva