Associated Data: RASPD+: Fast protein-ligand binding free energy prediction using simplified physicochemical features

Additional digital data to "RASPD+: Fast protein-ligand binding free energy prediction using simplified physicochemical features" (ChemRxiv preprint:https://doi.org/10.26434/chemrxiv.12636704.v1). Associated code can be found at: https://github.com/HITS-MCM/RASPDplus Files: weights.tar.gz: contains the model weights of one random dataset split and its associated crossvalidation folds. Used for standard RASPD+ evaluation. additional_model_replicates.tar.gz: contains the remaining models trained on the full set of descriptors. external_test_sets.tar.gz: contains the descriptor tables for all external test sets used DUD_descriptors.tar.gz: contains the descriptor tables for 30 proteins from the Directory of useful decoys (DUD) dataset run_outputs.tar.gz: Performance metric data and predicted values created during the model training and evaluation runs. Basis for the figures and metrics in the manuscript.