MoDock: A multi-objective strategy improves the accuracy for molecular docking.

ABSTRACT:

Background

As a main method of structure-based virtual screening, molecular docking is the most widely used in practice. However, the non-ideal efficacy of scoring functions is thought as the biggest barrier which hinders the improvement of the molecular docking method.

Results

A new multi-objective strategy for molecular docking, named as MoDock, is presented to further improve the docking accuracy with available scoring functions. Instead of simple combination of multiple objectives with fixed weight factors, an aggregate function is adopted to approximate the real solution of the original multi-objective and multi-constraint problem, which will simultaneously smooth the energy surface of the combined scoring functions. Then, method of centers and genetic algorithm are use

SUBMITTER: Gu J 

PROVIDER: S-EPMC4336518 | biostudies-literature | 2015

REPOSITORIES: biostudies-literature