Leadlike Screening Sets

The requirement that all elements match may seem a harsh criterion, but even if this is relaxed, the conclusions of the resulting model are not radically different. It should also be noted that, in the published protein database structures, only one structure of a protein-ligand complex exists where a wrong interaction is observed and cannot be rationalized by, for example, the mediation of an unobserved water molecule [15]. 

P (useful event) = P(measure binding) x P(ligand matches) 

Such lower MW starting points are likely to have less potency and will not normally be found in HTS, where the screening concentration is typically of the order of 10 pM. 

Y = possible heteroatom sites Rapid expansion site shown in Bold. 

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