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ofa Diverse Screening Library

of the derivation and the validation of the molecular descriptors of this chapter. Nevertheless,

These compounds are likely to exhibit a high hit ratio and to provide enough structureactivity data for further analysis.


• screening out undesirable compounds, based on specific fragments, molecular weight, and estimated log P,

A. Computational screens for appropriate compounds To be appropriate for HTS, the library is based on reactions that generate compounds similar to known drugs. The reagents and reaction products are computationally screened to remove those with certain undesirable fragments that are likely to cause problems with the synthesis, produce reactive products, or prove toxic. The set of compounds is further reduced to keep molecular weight of the products under 750 amu and, where feasible, to keep estimated3 logP in the range -2 to 7.5. These computational filters are intentionally lenient, since the libraries will be screened in many different contexts; toxicity that is undesirable for an antiallergenic target may be exactly right for an antifungal project.