Nature “sees” molecules as 3D surfaces of chemical information. Therefore the biological activity of any given molecule is intrinsically dependent upon its 3D shape
Diversity of PPI Library
The molecular shape diversity of a small molecule library is the most fundamental indicator of overall functional diversity
Although the term “diversity” is somewhat subjective, there are six principle components of structural diversity that have been consistently identified in the literature
1) Scaffold diversity - presence of a range of distinct molecular scaffolds;
2) Functional group diversity - variation in the functional groups present;
3) Appendage diversity (substituent or building-block diversity) - variation in structural moieties around a common scaffold;
4) Stereochemical diversity - variation in the orientation of potential macromolecule- interacting elements;
5) Conformational diversity - variation of possible conformers of molecules;
6) Chain diversity – presence of different distinct chains (especially if scaffold is not determined uniquely)
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