Muti-objective Evolutionary Approach of Ligand Design for Protein-Ligand Docking Problem

The paper addresses a novel approach to protein-ligand docking problem using Non-dominated Sorting Bee Colony optimization algorithm. In this work, protein-ligand docking is formulated as a multi-objective optimization problem. The docking energy, molecular weight and oral bioavailability are used as three scoring functions for the solutions. Results are demonstrated for six different target proteins both numerically and pictorially. Experimental results reveal that the proposed method outperforms Multi-Objective Particle Swarm Optimization, Non-dominated Sorting Genetic Algorithm-II and Artificial Bee Colony based ligand design method considering the three objectives of the evolved molecules.