Results of large-scale benchmark test of AToM-OpenMM at Roivant Sciences.

Two inhibitors bound to the Eg5 receptor, part of the Merck KGaA benchmark set.

The results of a large-scale benchmark study of AToM-OpenMM conducted at Roivant Sciences and Psivant are now available on ArXiv. The study involved more than 500 relative binding free energy calculations and confirmed the applicability of AToM-OpenMM for binding free energy virtual screening campaigns in support of lead optimization in drug discovery.