The Role of Molecular Docking in the Development of New Drug Therapies: Current Perspectives
DOI:
https://doi.org/10.36676/mdjc.v1.i1.6Keywords:
Molecular docking, Drug discovery, Drug development, Virtual screening, Binding affinityAbstract
Molecular docking has emerged as a powerful computational technique in the field of drug discovery and development. By simulating the interaction between small molecules (ligands) and target proteins (receptors), molecular docking enables the prediction of binding affinities and modes, facilitating the identification of potential drug candidates. This review provides an overview of the current perspectives on the role of molecular docking in drug therapy development. We discuss the principles underlying molecular docking algorithms, including scoring functions and conformational sampling methods. Furthermore, we highlight the applications of molecular docking in virtual screening, lead optimization, and poly pharmacology. Additionally, we explore recent advances and challenges in the field, such as incorporating protein flexibility and considering water molecules in docking simulations. Finally, we discuss the integration of molecular docking with other computational and experimental techniques, emphasizing its role in accelerating drug discovery processes and contributing to the development of novel therapeutic agents.
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