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These can include more common parameters such as number of rotatable bonds, H-bond donor
and acceptor groups, solvent-accessible surface area, clogP (distribution coefficient for
octanol/water), but also pharmacologically related ones such as predicted affinity for serum-
protein binding, intestinal permeability, metabolizable groups in the molecule, etc.
Computational prediction of parameters like these allows the practicing DOS chemist to design
libraries that posess a broad diversity profile.
In designing such “discovery libraries” of novel compounds, at least three forms of
structural diversity have been considered and include appendage, stereochemical and skeletal
diversity (Scheme 1.1). An ideal DOS strategy incorporates all three forms.
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