期刊
MOLECULES
卷 7, 期 1, 页码 51-62出版社
MDPI
DOI: 10.3390/70100051
关键词
ADME filters; combinatorial library design; drug discovery
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.
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