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Summary of relative binding affinity predictions for protein–ligand systems. The results in blue are computed with the ARROW force field,48 and the results in red are computed with ARROW-NN. Thrombin, MCL1: ARROW-NN predictions are slightly better than the already good ARROW ones. CDK2: inset is an illustration of one of the interactions (ASP87/acetate ↔ phenol) that benefited the most by being described by ARROW-NN. The values are in Table SI 6.
