Computational drug design has emerged as a powerful approach to accelerate the discovery and development of novel therapeutic molecules. Advances in molecular docking, molecular dynamics simulations, and multi-omics integration have significantly reduced the time and cost associated with traditional drug discovery pipelines. In this context, the Workshop on Computational Drug Design and Molecular Simulation was organized to equip participants with both theoretical insights and practical skills in modern computational tools and methodologies.
The workshop was designed to bridge the gap between conceptual understanding and real-time application of computational techniques, catering to postgraduate students, research scholars, faculty members, and early-career researchers in life sciences, pharmacy, and bioinformatics.
- Objectives of the Workshop
To introduce fundamental concepts of computational drug discovery
To provide hands-on training in protein and ligand preparation
To demonstrate molecular docking using open-source tools and Flare software
To familiarize participants with binding site prediction, ADME-Tox evaluation, and molecular dynamics simulations
To promote interdisciplinary learning and research collaboration