A comparative review on technical aspects on molecular docking techniques

Abstract

Because it makes it easier to comprehend how tiny compounds interact with target proteins, molecular docking is an essential computational technique in drug discovery and development. The purpose of this study is to provide light on the development of molecular docking methods, their present uses, and their promise for the future. We investigate the approaches employed in molecular docking investigations by a comprehensive survey of the literature and analysis of current developments. We go over the evolution from conventional rigid docking techniques to more sophisticated flexible and ensemble docking approaches, emphasizing the advantages and disadvantages of each. Significant progress has been made in molecular docking over the last ten years, including advances in scoring functions, algorithms, and computational resource accessibility. There are still issues, though, especially when it comes to precisely estimating ligand binding affinities and taking protein flexibility into consideration. Furthermore, interesting prospects for more accurate modeling of ligand-protein interactions are presented by the development of hybrid techniques that integrate docking with molecular dynamics simulations. To sum up, molecular docking continues to be a fundamental component of structure-based drug design, supporting lead compound discovery and optimization. Despite these developments, docking procedures still need to be improved in order to overcome current constraints and fully utilize computational techniques' promise to accelerate the drug discovery process.