Workshop on Advanced Drug Design and Simulation Analysis Using Schrödinger Software Suite
A two-day hybrid workshop titled “Advanced Drug Design and Simulation Analysis Using Schrödinger Software Suite” was organized on 4th & 5th February 2026 at the NGSMIPS CADD Lab facility. The workshop aimed to provide hands-on training and practical exposure to advanced computational tools used in modern drug discovery. It focused on familiarizing participants with in silico drug design workflows, molecular modeling techniques, docking analysis, ADME prediction and molecular dynamics simulations using the Schrödinger software suite.
The workshop attracted enthusiastic participation from undergraduate, postgraduate and research scholars across biological, chemical and life sciences. The program was limited to 50 participants to ensure effective learning and personalized training.
The resource persons were senior scientists from Schrodinger - Koushik Kasavajhala, Dr. Abhijit Kayal and Dr. Vinod Devaraji.
The first day introduced participants to molecular modeling and docking workflows. Sessions included technical setup, cloud login and training on the Maestro interface for molecule building and ligand enumeration. Participants also learned ligand preparation, ADME prediction, protein preparation, binding pocket identification and molecular docking with detailed docking analysis. The day concluded with a review session.
The second day focused on molecular dynamics simulations using the Desmond module. Sessions covered MD theory, system preparation, simulation execution and trajectory analysis. Participants also performed organic molecule enumeration and ADME evaluation.
The program was successfully conducted with active participation from students, contributing to skill development in pharmaceutical research.
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