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A critical question in early phase drug discovery is the concept of ‘druggability’. The earlier we can identify those protein targets that have a higher chance of finding a molecule that can modulate biological properties the better. This work of computational chemistry outlines an approach that explores protein binding sites for favourable interaction potential and correctly identifies a high number of known sites in 86% of a set of 538 complexes taken from the PDBbind database. The method provides a wealth of information for drug discovery efforts.

Identifying and Characterizing Binding Sites and Assessing Druggability

Thomas A. Halgren  J. Chem. Inf. Model. 2009, 49, 2377-389

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