Computational Drug Discovery and Molecular Docking
Corresponding author: [email protected]
Abstract
Computational Drug Discovery and Molecular Docking have revolutionized modern pharmaceutical research by providing efficient, cost-effective and accurate approaches for identifying and optimizing novel therapeutic agents. Unlike conventional drug discovery, which is time-consuming, expensive and highly dependent on experimental screening, computational methods integrate computer-aided drug design (CADD), molecular docking, virtual screening, quantitative structure–activity relationship (QSAR), pharmacophore modeling, molecular dynamics simulations and artificial intelligence (AI) to accelerate the drug development process. Molecular docking plays a central role by predicting the binding orientation, affinity and stability of ligand–receptor interactions, thereby facilitating lead identification and optimization before experimental validation. Advanced computational tools such as AutoDock, AutoDock Vina, Schrödinger, Discovery Studio and MOE enable researchers to analyze molecular interactions, estimate binding energies and prioritize promising drug candidates. The integration of AI, machine learning and bioinformatics has further enhanced target identification, predictive modeling, ADMET analysis and personalized drug discovery, significantly improving the efficiency and success rate of pharmaceutical research. These approaches have demonstrated remarkable applications in the development of therapies for cancer, infectious diseases, neurodegenerative disorders, diabetes, cardiovascular diseases and emerging viral infections, including COVID-19. Despite challenges such as protein flexibility, scoring function limitations and the need for experimental validation, computational drug discovery continues to evolve with advances in cloud computing, quantum computing and precision medicine.
Author Affiliations
- 1 Research Scholar, Srujan Foundation's G. D. Burkule Institute of Research and Education in Pharmaceutical Sciences, Nashik, India.