ICM-Pro Workshop: Physics-Based & AI Methods for Drug Discovery

Physics-Based and AI Technologies for Drug Discovery Workshop

This two day workshop in San Diego is suitable for CADD scientists, chemists and biologists who would like to learn more about computational physics-based and AI methods for drug discovery. No previous experience in the field is required. Places are limited so please register as soon as possible. Attendees are expected to bring their own laptop to the workshop and MolSoft will provide a 14 day ICM license key for the ICM-Pro software.

By the end of this hands-on workshop, participants will be able to:

• Analyze protein structures and binding sites in ICM-Pro to guide medicinal chemistry design decisions
• Prepare receptors and ligands and execute flexible docking workflows, including induced-fit, fragment, template, and covalent docking, to identify and prioritize hits
• Visualize and interpret ligand–receptor interactions to rationalize SAR and propose potency-enhancing modifications
• Apply cheminformatics workflows for compound triage, property prediction, MPO scoring, and SAR analysis
• Design and enumerate focused virtual libraries using Markush and reaction-based approaches to explore chemical space
• Use Atomic Property Fields (APF) to identify novel chemotypes and support scaffold hopping
• Set up and interpret molecular dynamics simulations to assess binding stability, conformational flexibility, and ligand strain
• Prioritize compounds based on combined structure-based, ligand-based, and property-driven criteria
• Apply ultra-large virtual screening using RIDGE, CombiRIDGE, GPU-accelerated, and AI-enabled methods to rapidly expand hit and lead series