Integrating adaptive mutations and family competition with differential evolution for flexible ligand docking

A flexible ligand docking protocol based on evolutionary algorithms is investigated. The proposed approach integrates decreasing-based mutations and self-adaptive mutations with differential evolution. This approach possesses global and local search strategies to balances the trade-off between exploitation and exploration of the search. The proposed approach is applied to a dihydrofolate reductase enzyme with the anti-cancer drug methotrexate and two analogues of antibacterial drug trimethoprim. Numerical results indicate that the new approach is very robust.