Associated Data: RASPD+: Fast protein-ligand binding free energy prediction using simplified physicochemical features
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下载链接：
https://zenodo.org/record/3937425
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资源简介：
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).
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
dude.tar.gz: contains the descriptor tables for and several identifier lists for evaluation on the Directory of Useful Decoys - Enhanced (DUD-E)
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.
创建时间：
2020-12-09
