Binding affinity prediction with property-encoded shape distribution signatures.

ABSTRACT: We report the use of the molecular signatures known as "property-encoded shape distributions" (PESD) together with standard support vector machine (SVM) techniques to produce validated models that can predict the binding affinity of a large number of protein ligand complexes. This "PESD-SVM" method uses PESD signatures that encode molecular shapes and property distributions on protein and ligand surfaces as features to build SVM models that require no subjective feature selection. A simple protocol was employed for tuning the SVM models during their development, and the results were compared to SFCscore, a regression-based method that was previously shown to perform better than 14 other scoring functions. Although the PESD-SVM method is based on only two surface property maps, the overall

SUBMITTER: Das S 

PROVIDER: S-EPMC2846646 | biostudies-literature | 2010 Feb

REPOSITORIES: biostudies-literature