David E Clark1. 1. Argenta Discovery Ltd, 8/9 Spire Green Centre, Flex Meadow, Harlow, Essex, CM19 5TR, United Kingdom +44 (0)1279 645611 ; +44 (0)1279 645646 ; david.clark@argentadiscovery.com.
Abstract
BACKGROUND: Although virtual screening is now widely applied as a hit-finding methodology within drug discovery programmes, there are relatively few reports of its contributing to compounds on the market or in the clinic. OBJECTIVE: To assess the impact of virtual screening on drug discovery. METHOD: Such cases as can be found in the public domain at the current time are reviewed. Additionally, some of the current challenges in structure- and ligand-based virtual screening are discussed. CONCLUSION: It is concluded that virtual screening has contributed to the discovery of several compounds that have either reached the market or entered clinical trials. In terms of praxis, there is 'no free lunch' in virtual screening and as many methods as possible should be applied to maximise the likelihood of success.
BACKGROUND: Although virtual screening is now widely applied as a hit-finding methodology within drug discovery programmes, there are relatively few reports of its contributing to compounds on the market or in the clinic. OBJECTIVE: To assess the impact of virtual screening on drug discovery. METHOD: Such cases as can be found in the public domain at the current time are reviewed. Additionally, some of the current challenges in structure- and ligand-based virtual screening are discussed. CONCLUSION: It is concluded that virtual screening has contributed to the discovery of several compounds that have either reached the market or entered clinical trials. In terms of praxis, there is 'no free lunch' in virtual screening and as many methods as possible should be applied to maximise the likelihood of success.
Authors: Anthony Nicholls; Georgia B McGaughey; Robert P Sheridan; Andrew C Good; Gregory Warren; Magali Mathieu; Steven W Muchmore; Scott P Brown; J Andrew Grant; James A Haigh; Neysa Nevins; Ajay N Jain; Brian Kelley Journal: J Med Chem Date: 2010-05-27 Impact factor: 7.446
Authors: Raman Sharma; Alexandre S Lawrenson; Nicholas E Fisher; Ashley J Warman; Alison E Shone; Alasdair Hill; Alison Mbekeani; Chandrakala Pidathala; Richard K Amewu; Suet Leung; Peter Gibbons; David W Hong; Paul Stocks; Gemma L Nixon; James Chadwick; Joanne Shearer; Ian Gowers; David Cronk; Serge P Parel; Paul M O'Neill; Stephen A Ward; Giancarlo A Biagini; Neil G Berry Journal: J Med Chem Date: 2012-03-22 Impact factor: 7.446