We need to review all current protein-ligand benchmark systems (and their associated crystallographic source data) to ensure they are consistent with the current best practices for inclusion in high-quality free energy benchmark sets. Some of the systems have issues that may preclude their continued inclusion, even if they were included historically.
We need to review all current protein-ligand benchmark systems (and their associated crystallographic source data) to ensure they are consistent with the current best practices for inclusion in high-quality free energy benchmark sets. Some of the systems have issues that may preclude their continued inclusion, even if they were included historically.
best practices paper: https://arxiv.org/abs/2105.06222 source for paper: https://github.com/openforcefield/FE-Benchmarks-Best-Practices