Please watch the On Demand miniWebinar: Current Developments in Non-Equilibrium Switching: The Mapper Feature presented by Gaetano Calabro, PhD, Senior Scientific Software Developer at OpenEye on June 30, 2022.
This miniWebinar presents an overview of the new Non-Equilibrium Switching (NES) mapper feature in OpenEye Scientific’s Orion® molecular design platform. Over the last 20 years, alchemical free energy calculations have gained popularity in drug discovery efforts. Orion uses NES for Relative Binding Free Energy (RBFE) calculations. While RBFE calculations are considered easy and efficient, they require careful planning.
Given a set of N lead inhibitors, a total of N*(N-1)/2 RBFE calculations may be performed, but are the calculations likely to be successful?
The recently released NES mapper feature was released to help answer this question. In this webinar, Dr. Calabro will demonstrate the latest development on this front including:
- Introduction and Background
- The Mapper Features
- The Mapper Validation