Abstract

Molecular docking has now become an inseparable part of drug discovery research. It involves determining how well different possible conformations of prospective ligand molecules bind to their intended target molecules. Various algorithms and tools are employed to achieve this end. Most of these tools assign scores to several possible conformations, enabling comparison among them. Indeed, most ligand and target molecules display flexibility, leading to multiple conformations. This complexity is dealt with by treating the ligand, the target, or parts of them as non-flexible to achieve docking in a time and computationally cost-effective manner. Some methods integrate a variety of other techniques to create a hybrid strategy, enhancing or augmenting the search outcome derived from an economical heuristic algorithm by incorporating a more rigorous one. Despite the numerous challenges encountered in molecular docking, the rapid advancements in computational tools and technologies serve as clear evidence that the relevance of molecular docking remains substantial and enduring.