2021-05-042021-05-042016López Camacho, E., García Godoy, M.J., García Nieto, J.M., Nebro, A.J. y Aldana Montes, J.F. (2016). A New Multi-Objective Approach for Molecular Docking Based on RMSD and Binding Energy. En AlCob 2016: Third International Conference on Algorithms for Computational Biology (65-77), Trujillo, España: Springer.978-3-319-38826-70302-9743https://hdl.handle.net/11441/108389Ligand-protein docking is an optimization problem based on predicting the position of a ligand with the lowest binding energy in the active site of the receptor. Molecular docking problems are traditionally tackled with single-objective, as well as with multi-objective approaches, to minimize the binding energy. In this paper, we propose a novel multi-objective formulation that considers: the Root Mean Square Deviation (RMSD) di erence in the coordinates of ligands and the binding (intermolecular) energy, as two objectives to evaluate the quality of the ligand-protein interactions. To determine the kind of Pareto front approximations that can be obtained, we have selected a set of representative multi-objective algorithms such as NSGA-II, SMPSO, GDE3, and MOEA/D. Their performances have been assessed by applying two main quality indicators intended to measure convergence and diversity of the fronts. In addition, a comparison with LGA, a reference single-objective evolutionary algorithm for molecular docking (AutoDock) is carried out. In general, SMPSO shows the best overall results in terms of energy and and RMSD (value lower than 2 A for successful docking results). This new multi-objective approach shows an improvement over the ligand-protein docking predictions that could be promising in in silico docking studies to select new anticancer compounds for therapeutic targets that are multidrug resistant.application/pdf12engAttribution-NonCommercial-NoDerivatives 4.0 Internacionalhttp://creativecommons.org/licenses/by-nc-nd/4.0/Molecular DockingMulti-objective optimizationNature Inspired MetaheuristicsAlgorithm Comparisoninfo:eu-repo/semantics/conferenceObjectinfo:eu-repo/semantics/openAccess10.1007/978-3-319-38827-4_6