Expanding the Experimentalist's Toolkit: Getting Started with FEP+ Calculations

Computational methods can help drive forward drug discovery campaigns through prediction of binding affinities of small molecules to protein targets. Free energy perturbation (FEP) methods, such as Schrödinger’s FEP+, can provide accurate predictions for binding affinities in drug design. Historically, learning advanced molecular modeling techniques has been difficult due to the often steep computational chemistry learning curve, limited training opportunities, and a lack of access to both industry-standard software packages and compute resources. 

In this workshop, we will provide an introduction to Schrödinger’s FEP+ methodology, and highlight modeling approaches that have been successful both in Schrödinger’s internal programs and collaborative drug discovery campaigns. We will additionally demonstrate how our Schrödinger online certification course Free Energy Calculation for Drug Design with FEP+ can simultaneously upskill computational researchers and the medicinal chemistry workforce by providing hands-on exposure to our FEP+ workflows and best practices via virtual cluster software access.

Due to limited availability and the fact that the event is exclusively in person, we highly recommend securing your attendance at your earliest convenience to guarantee your spot. Kindly note that registration for ACS Spring 2024 is mandatory to attend this workshop.