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Virtual Screening in Lead Discovery: A Viewpoint

Domenii publicaţii > Chimie + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: Oprea, Tudor I.

Editorial: Molecules, 7(1), p.51-62, 2002.


Virtual screening (VS) methods have emerged as an adaptive response to the 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.

Cuvinte cheie: ADME filters, Combinatorial library design, Drug discovery