The Department of Pharmaceutical Chemistry, Amrita School of Pharmacy in association with Schrodinger organized a virtual workshop on “Computer-aided Drug Designing” during September 21 – 23, 2023.

Participants received practical online training sessions with guidance, covering various topics over the course of three days.

On Day 1, sessions on organic molecule sketching, protein selection, and data management functions of the Maestro GUI were conducted. The goal was to identify hit molecules against therapeutic targets through preparation and screening. Day 2 concentrated on the application of Ligand-based drug discovery for artificial intelligence drug discovery, utilizing cheminformatics, pharmacophore, and 3D QSAR. Day 3 was dedicated to exploring the molecular dynamics of the protein ligand complex.

A brief review of the background theory was provided during the workshop at the end of sessions on all days. The workshop successfully concluded on Day 3 with a valedictory function at 4 PM.