Fig. 6

Test set observed versus predicted binding affinities to mutated proteins using two trained random forest models (one using measured wild-type protein-ligand binding affinity and the second using predicted wild-type protein-ligand binding affinity as input). A The model trained with measured wild-type binding affinity and tested using measured wild-type binding affinity. B The model trained with measured wild-type binding affinity and tested using predicted wild-type binding affinity. C The model trained with predicted wild-type binding affinity and tested using measured wild-type binding affinity. D The model trained with predicted wild-type binding affinity and tested using predicted wild-type binding affinity