Solving molecular docking problems with multi-objective metaheuristics.

ABSTRACT: Molecular docking is a hard optimization problem that has been tackled in the past with metaheuristics, demonstrating new and challenging results when looking for one objective: the minimum binding energy. However, only a few papers can be found in the literature that deal with this problem by means of a multi-objective approach, and no experimental comparisons have been made in order to clarify which of them has the best overall performance. In this paper, we use and compare, for the first time, a set of representative multi-objective optimization algorithms applied to solve complex molecular docking problems. The approach followed is focused on optimizing the intermolecular and intramolecular energies as two main objectives to minimize. Specifically, these algorithms are: two variants of

SUBMITTER: Garcia-Godoy MJ 

PROVIDER: S-EPMC6272647 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature