Published July 9, 2020
| Version 1.0.0
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Associated Data: RASPD+: Fast protein-ligand binding free energy prediction using simplified physicochemical features
- 1. Molecular and Cellular Modelling Group, Heidelberg Institute of Theoretical Studies, Schloss-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany; Institute of Pharmacy and Molecular Biotechnology (IPMB), Heidelberg University, Im Neuenheimer Feld 364, 69120 Heidelberg, Germany
- 2. Supercomputing Facility for Bioinformatics \& Computational Biology, Department of Chemistry, Kusuma School of Biological Sciences, Indian Institute of Technology Delhi, Hauz Khas, New Delhi, 110016, India
- 3. Molecular and Cellular Modelling Group, Heidelberg Institute of Theoretical Studies, Schloss-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany; Center for Molecular Biology (ZMBH), DKFZ-ZMBH Alliance, Heidelberg University, Im Neuenheimer Feld 282, 69120 Heidelberg, Germany; Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany
- 4. Molecular and Cellular Modelling Group, Heidelberg Institute of Theoretical Studies, Schloss-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany; Center for Molecular Biology (ZMBH), DKFZ-ZMBH Alliance, Heidelberg University, Im Neuenheimer Feld 282, 69120 Heidelberg, Germany
Description
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.
Files
Files
(2.4 GB)
Additional details
Related works
- Is supplement to
- Preprint: 10.26434/chemrxiv.12636704.v1 (DOI)