Spatial chemical distance based on atomic property fields.

ABSTRACT: Similarity of compound chemical structures often leads to close pharmacological profiles, including binding to the same protein targets. The opposite, however, is not always true, as distinct chemical scaffolds can exhibit similar pharmacology as well. Therefore, relying on chemical similarity to known binders in search for novel chemicals targeting the same protein artificially narrows down the results and makes lead hopping impossible. In this study we attempt to design a compound similarity/distance measure that better captures structural aspects of their pharmacology and molecular interactions. The measure is based on our recently published method for compound spatial alignment with atomic property fields as a generalized 3D pharmacophoric potential. We optimized contributions of diffe

SUBMITTER: Grigoryan AV 

PROVIDER: S-EPMC2858276 | biostudies-literature | 2010 Mar

REPOSITORIES: biostudies-literature