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.
No takes yet. Share an insight, caveat, or question.
Tudor Ionel Oprea (2002) studied this question.
Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context: