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Virtual Screening in Lead Discovery: A Viewpoint
EST Lead Informatics, AstraZeneca R&D Mölndal, S-43183 Mölndal, Sweden
Received: 22 October 2001; in revised form: 9 December 2001 / Accepted: 12 December 2001 / Published: 31 January 2002
Abstract: Virtual screening (VS) methods have emerged as an adaptive response to massive throughput synthesis and screening technologies. Based on the structure-permeability paradigm, the Lipinski rule of five has become a standard property filtering protocol for VS. Three possible VS scenarios with respect to optimising binding affinity and pharmacokinetic properties are discussed. The parsimony principle for selecting candidate leads for further optimisation is advocated.
Keywords: ADME filters; combinatorial library design; drug discovery
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Oprea, T.I. Virtual Screening in Lead Discovery: A Viewpoint. Molecules 2002, 7, 51-62.
Oprea TI. Virtual Screening in Lead Discovery: A Viewpoint. Molecules. 2002; 7(1):51-62.
Oprea, Tudor I. 2002. "Virtual Screening in Lead Discovery: A Viewpoint." Molecules 7, no. 1: 51-62.