A novel shape-feature based approach to virtual library screening.

Santosh Putta; Christian Lemmen; Paul Beroza; Jonathan Greene

doi:10.1021/ci0255026

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A novel shape-feature based approach to virtual library screening.

Santosh Putta·Christian Lemmen·Paul Beroza·Jonathan Greene

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Abstract

The shape of and the chemical features of a ligand are both critical for biological activity. This paper presents a strategy that uses these descriptors to build a computational model for virtual screening of bioactive compounds. Molecules are represented in a binary shape-feature descriptor space as bit-strings, and their relative activities are used to identify the subset of the bit-string that is most relevant to bioactivity. This subset is used to score virtual libraries. We describe the computational details of the method and present an example validation experiment on thrombin inhibitors.

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Computer Simulation Drug Evaluation, Preclinical Ligands Models, Chemical Molecular Conformation Molecular Structure User-Computer Interface Journal Article

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Santosh Putta, Christian Lemmen, Paul Beroza, Jonathan Greene. A novel shape-feature based approach to virtual library screening.. https://doi.org/10.1021/ci0255026

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