Training on Computer-Aided Drug Design (CADD) tools using the MolSofts ICM-Pro software
Date: Friday, January 30, 2026 - Saturday, January 31, 2026
Department: SPR
Venue: DPGU School of Pharmacy and Research by Dr.D.Y. Patil Unitech Society
Type: Guest Lectures
On Thursday, 30/01/2026 and Saturday, 31/01/2026, the School of Pharmacy & Research, Dnyaan Prasad Global University conducted a two-day special training in Computer-Aided Drug Design (CADD) through the MolSofts ICM-Pro software. Mr. Aditya Mishra, Junior Application Scientist at Advent Informatics Pvt. Ltd, Pune conducted the program and provided useful insights on computational drug discovery.
Day 1 was dedicated to background fundamentals of structure-based drug design. Mr. Mishra exemplified normal and flexible molecular docking methods to describe protein-ligand interactions, receptor map preparation and optimization of ligand conformations. The docking of ligands in different receptor conformations was one of the highlights, with 4D docking demonstrating enhanced capturing of induced-fit mechanisms. Covalent docking was also discussed during the session with particular focus on its use in the design of irreversible inhibitors, where the target reactive site is a cysteine or serine residue. The day was closed by a two-way discussion on industrial implementation of CADD in hastening the discovery of drugs and cutting down the cost of development.
On Day 2, participants were trained in protein structure refinement, which involved the addition of missing residues and after that, protein-protein docking to predict interfaces of macromolecular interactions. One of the key points was the modeling of PROTAC, during which the participants were taught how to design bifunctional molecules and analyze the formation of ternary complexes. Atomic Property Field (APF) tools of ligand alignment by pharmacophore and virtual screening were also presented in the session. The course was completed by the summary of 2D and 3D QSAR technologies, putting emphasis on the development of descriptors-based models, their validation, and interpretation.
In general, the two-day training program contributed to the improvement of the technical competence of the students and researchers greatly as they now have the necessary practical knowledge of structure-based and ligand-based drug discovery in MolSofts ICM-Pro platform.