openforcefield / protein-ligand-benchmark

Protein-Ligand Benchmark Dataset for Free Energy Calculations
MIT License
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Review all included benchmark systems to ensure they are compatible with current best practices #27

Open jchodera opened 2 years ago

jchodera commented 2 years ago

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

dotsdl commented 2 years ago

Can we put a checklist here for criteria that must pass to keep a benchmark system, derived from the best practices paper?