A New Multi-Objective Approach for Molecular Docking Based on RMSD and Binding Energy

Ligand-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) difference 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 RMSD (value lower than 2A 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.

Convergence of gender roles in a globalized world: international comparison of family and gender roles

This paper examines emerging and changing gender roles in different regions of the world. Using data on 12 countries from last three ISSP Special Modules “Family and Changing Gender Roles” (1994, 2002 and 2012), we compare the evolution of gender roles about motherhood and fatherhood and its relation with the extension of women as breadwinners around the world: four Western Europe countries, representatives of different models of Welfare State (Germany, United Kingdom, Norway and Spain) plus United States, three former Soviet nations (Russia, Poland and Czech Republic), two Latin American countries (Chile and Mexico) and two Asian nations (Japan and Taiwan). Data show that family change (measured both in terms of attitudes and social practices) is spreading from Western contexts to other regions of the world, although the pace of this change varies from one country to another, depending on cultural, economic and political factors.