Schrödinger Workshop "Lunch & Learn"

This workshop, delivered by David Rinaldo, Senior Principal Scientist at Schrödinger, will offer a practical introduction to computational modeling platforms and their application to drug discovery.

Throughout the session, participants will navigate the complete path of drug discovery, combining structure-based and ligand-based strategies. The fundamentals of computational modeling to advanced tools for virtual screening will be addressed.

The practical part will include:

Preparation of protein structures and ligands with Maestro.

Docking and virtual screening with Glide.

Construction and evaluation of QSAR models using Machine Learning with AutoQSAR and Deep AutoQSAR.

Strategies for screening ultra-large libraries using tools like QuickShape, GlideWS, and AB-FEP+.

The day will conclude with an open Q&A session during lunch, alongside the Schrödinger team.