Molecular docking serves as a crucial computational tool in the realm of drug discovery and development, aimed at understanding the interactions between small molecules and target proteins. This abstract delves into the objective of elucidating the evolution of molecular docking techniques, their current applications, and potential future directions. Through a comprehensive review of the literature and analysis of recent advancements, this abstract provides insights into the methodologies employed in molecular docking studies. From the traditional rigid docking approaches to the more sophisticated flexible and ensemble docking methods, the evolution of techniques is discussed, highlighting their strengths and limitations. The past decade has witnessed significant strides in the field of molecular docking, with improvements in algorithms, scoring functions, and accessibility of computational resources. However, challenges persist, including accurate prediction of ligand binding affinities and consideration of protein flexibility. Additionally, the advent of hybrid approaches combining docking with molecular dynamics simulations presents exciting opportunities for more realistic modeling of ligand-protein interactions. In conclusion, molecular docking continues to be a cornerstone in structure-based drug design, facilitating the identification and optimization of lead compounds. Despite notable advancements, there remains a need for further refinement in docking methodologies to address current limitations and harness the full potential of computational techniques in accelerating the drug discovery process.
IJPRAS
