Docking and Bias Docking

Abstract

This study conducts a comprehensive investigation into the field of protein-ligand docking within the context of drug discovery, with a pronounced emphasis on elucidating the complexities inherent in ligand-protein binding. This intricate interplay holds pivotal influence over essential biochemical processes and shapes the broader landscape of drug development. The primary focus of our inquiry is directed toward molecular docking methods, particularly those situated in the domain of in silico strategies. These computational methodologies function as predictive instruments, delineating the intricate structures of protein-ligand complexes with the specific aim of rational drug design. Despite their widespread implementation, challenges endure, notably in the precise estimation of ligand binding free energy and conformational flexibility.Our exploration unfolds with a detailed discourse on the historical evolution, fundamental objectives, and intricate components constituting docking programs. We delve into contemporary strategies and persistent challenges within this dynamically evolving field. The practical facets of docking assume a central role in our investigation, encompassing diverse realms such as pose prediction, virtual screening, conformational search algorithms, and the intricate domain of scoring functions. The bias docking method emerges as a pivotal strategy, augmenting accuracy through the assimilation of prior knowledge pertaining to ligand-receptor interactions.Throughout our narrative, we underscore the critical significance of meticulous analysis and validation in the assessment of docking results. Innovative techniques, including solvent site biased docking, find a notable place in our exploration, imparting a refined perspective. A list of popular docking software enhances the pragmatic utility of our work. Our gaze extends toward the horizon of future developments in docking methods, encapsulating progress in algorithmic precision, the integration of experimental data, and the application of machine learning and artificial intelligence. In conclusion, this dissertation highlights the promising trajectory of docking methods within the areas of drug discovery and molecular design.