In collaboration with our industry partners, we ran benchmarking simulations of our hybrid topology RBFE protocol on a large collection of both public and private protein-ligand binding datasets. Across over 1,700 ligands, OpenFE shows robust performance, generates reproducible results, and achieves sufficient throughput.
Our results indicate that the out-of-the-box performance from openfe approaches the ranking power of state-of-the-art commercial solutions.
To our knowledge, this is the first study to report binding free energy benchmarks on a cross-company collection of proprietary datasets. We couldn’t have done it without the hard work of our partner companies!
The results of this industry benchmarking study are now available as a preprint on ChemRxiv.