Molecule discovery and optimization via evolutionary swarm intelligence

Abstract

Abstract Since the advent of computational analysis and visualization of chemical compounds, Computer-Aided Drug Design has made significant contributions to drug discovery. Recently, de novo drug design and molecular optimization have garnered considerable attention. Traditional optimization methods often struggle with the discrete nature of molecular space, but evolutionary computations have demonstrated their versatility across various optimization problems, regardless of the nature of the objective functions. This paper introduces a novel evolutionary algorithm, the Swarm Intelligence-Based Method for Single-Objective Molecular Optimization. Several experiments were conducted to showcase the efficiency of the proposed method, which identifies near-optimal solutions in a remarkably short time. The results were then compared with those of other state-of-the-art methods in the field.

Keywords

• Molecular optimization
• Drug discovery
• De novo drug design
• Evolutionary algorithm
• QED