An interaction-motif-based scoring function for protein-ligand docking.

ABSTRACT:

Background

A good scoring function is essential for molecular docking computations. In conventional scoring functions, energy terms modeling pairwise interactions are cumulatively summed, and the best docking solution is selected. Here, we propose to transform protein-ligand interactions into three-dimensional geometric networks, from which recurring network substructures, or network motifs, are selected and used to provide probability-ranked interaction templates with which to score docking solutions.

Results

A novel scoring function for protein-ligand docking, MotifScore, was developed. It is non-energy-based, and docking is, instead, scored by counting the occurrences of motifs of protein-ligand interaction networks constructed using structures of protein-ligand complexes

SUBMITTER: Xie ZR 

PROVIDER: S-EPMC3098071 | biostudies-literature | 2010 Jun

REPOSITORIES: biostudies-literature