A published RBFE study and a call for collaborators
Published on February 28, 2024
Acellera develops relative binding free energy applications inside QuantumBind. They combine molecular simulation and machine learned potentials to evaluate changes within congeneric ligand series.
A peer reviewed publication evaluates our alchemical transfer method implementation across several protein ligand systems. The paper defines the systems, protocols, evaluation measures and comparative results. We link to the complete study because the result depends on the system and the declared evaluation domain.
Test the methods on your own series
Teams with a live molecular series can start with a paid, bounded benchmark. We agree the scientific question and metrics before the study, record the software versions and inputs, then report what the methods can and cannot resolve on that program.