Speakers

Jeremie Vendome
Steve Jerome

Abstract

For years, traditional virtual screening approaches have suffered from low hit rates, lack of novelty, and poor developability of those molecules identified. These shortcomings have been attributed to both the performance of screening technologies and the size of the chemical libraries that could realistically be screened and have led to a lack of confidence in virtual screening as a reliable approach for hit discovery.

Today, Schrödinger is pioneering a new, modern virtual screening workflow that leverages game-changing technologies, including AI/ML-powered active learning and accurate Absolute Binding FEP+ (ABFEP) to screen and rescore ultra-large chemical libraries, including nearly comprehensive fragment-based libraries, in a cost effective way. The performance of this workflow has been transformational.

In this webinar, we will describe several recent case studies from the Schrödinger Therapeutics Group where this modern large-scale virtual screening workflow resulted in double-digit hit rates across a diverse range of targets. We will also describe how to access these technologies today via Schrödinger’s Research Enablement Services.

Highlights

• Hear case studies of successfully achieving double-digit hit rates from virtual screens across broad target classes
• Learn about a new modern screening workflow that combines physics-based methods (docking and absolute binding free energy calculations) with machine learning for large scale screening and rescoring of whole ligands and fragments
• Learn about how to easily access these technologies and expertise via Schrödinger’s Research Enablement Services for Hit Discovery
• Ask questions to gain further insight from the speakers to apply to your work