Multi-Objective Optimization Algorithms to Solve Molecular Docking

Molecular docking is a hard optimization problem that has been tackled in the past, demonstrating new and challenging results when looking for one objective . 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 research, we use and compare, a set of representative multi-objective optimization algorithms. The approach followed is focused on optimizing the inter-molecular and intra-molecular energies as two main objectives to minimize.