Combined application of cheminformatics- and physical force field-based scoring functions improves binding affinity prediction for CSAR data sets.

ABSTRACT: The curated CSAR-NRC benchmark sets provide valuable opportunity for testing or comparing the performance of both existing and novel scoring functions. We apply two different scoring functions, both independently and in combination, to predict the binding affinity of ligands in the CSAR-NRC data sets. One reported here for the first time employs multiple chemical-geometrical descriptors of the protein-ligand interface to develop Quantitative Structure Binding Affinity Relationships (QSBAR) models. These models are then used to predict binding affinity of ligands in the external data set. Second is a physical force field-based scoring function, MedusaScore. We show that both individual scoring functions achieve statistically significant prediction accuracies with the squared correlation coe

SUBMITTER: Hsieh JH 

PROVIDER: S-EPMC3183266 | biostudies-literature | 2011 Sep

REPOSITORIES: biostudies-literature