Published April 4, 2025
| Version v1
Dataset
Open
MDDTA: A drug target binding affinity prediction method based on molecular dynamics simulation data enhancement.
Authors/Creators
Description
- MD-PDBbind.zip:Dynamic database for training, containing the natural conformation of each complex and the corresponding 10-frame dynamic conformation.
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PDBbind_2020_md.csv: Enhanced MD-PDBbind sample set used for training.
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CASF2016.csv: CASF-2016 test set.
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protein_emb_data.h5: ESM2 pre-training characterization file containing proteins from both the training and test sets.
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protein_coords_data.h5: File containing protein pocket coordinates for both the training and test sets.
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ligand_data.h5: File containing the coordinates of ligand small molecules and GraphMVP pre-training characterization for both the training and test sets.
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drugbank_compound.zip: Compound PDBQT structure files required for Qvina-W docking in drugbank drug screening.
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Drugbank_dataset.zip: The dataset required for MDDTA prediction in drugbank drug screening and the h5 file with embedded characterisation and coordinates.
Files
MD-PDBbind.zip
Files
(48.0 GB)
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4.3 GB | Download |
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md5:4e6cc2dac6e34562e5c93d833e12287e
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1.3 GB | Download |
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29.4 GB | Download |