<br/>Free energy calculations are widely used in the pharmaceutical industry to advance lead optimization efforts. While there are many flavors of free energy calculations being used, many are limited by scalability and selection of the most appropriate method for a given target. An internal evaluation of multiple free energy workflows on a variety of targets is underway to address some of these concerns. Currently, we are evaluating many free energy methods to assess scalability, via BIOVIA’s implementation of the multi-site lambda dynamics (MSλD) method, robustness, via methods like FEP+, and speed via the Movable Type implementation by QuantumBio. In this talk, I will describe these various methods and their application to a few targets of interest in drug discovery.<br/>

Evaluation of multiple free energy and null methods to assess applicability in drug discovery

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.