most citedBest practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks

86 citations · 86 across the 1 of their papers we have counts for

collaborators

1 paper

q-bio.BM2021★ 86 cited

Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks

David F. Hahn, Christopher I. Bayly, Hannah E. Bruce Macdonald +8

Free energy calculations are rapidly becoming indispensable in structure-enabled drug discovery programs. As new methods, force fields, and implementations are developed, assessing…