April 3-5, 2006
In silico development and optimization of small molecule libraries
James H Wikel, Coalesix Inc., Cambridge, MA
The challenge of developing an ideal compound library for lead generation is a daunting task. This complex assignment requires identifying compounds providing simultaneous satisfaction of many criteria including: inherent potency, good solubility, oral absorption properties, cellular permeability, and a metabolic profile at a rate that ensures sufficient residence time in vivo, and excretion of parent drug and metabolites in order to minimize any toxic accumulation. We will describe an in silico method that facilitates the identification of compounds for general or focused libraries that satisfy these multiple criteria.
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