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A Comparative Study of Different Optimization Algorithms for Molecular Docking

Motivation: Computer modeling of protein-ligand interactions is one of the most important phases in a drug design process. The core part of this modeling is a resolution of a global unconstrained optimization problem. This paper presents a comparative computational experiments aimed at studying the efficiency of the different optimization methods applied to the docking problem. We present experimental results for different optimization algorithms and draw conclusions about their efficiency.