MDDTA: A drug target binding affinity prediction method based on molecular dynamics simulation data enhancement.
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下载链接：
https://zenodo.org/record/15137142
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资源简介：
MD-PDBbind.zip:Dynamic database for training, containing the natural conformation of each complex and the corresponding 10-frame dynamic conformation.
PDBbind_2020_md.csv: Enhanced MD-PDBbind sample set used for training.
CASF2016.csv: CASF-2016 test set.
protein_emb_data.h5: ESM2 pre-training characterization file containing proteins from both the training and test sets.
protein_coords_data.h5: File containing protein pocket coordinates for both the training and test sets.
ligand_data.h5: File containing the coordinates of ligand small molecules and GraphMVP pre-training characterization for both the training and test sets.
drugbank_compound.zip: Compound PDBQT structure files required for Qvina-W docking in drugbank drug screening.
Drugbank_dataset.zip: The dataset required for MDDTA prediction in drugbank drug screening and the h5 file with embedded characterisation and coordinates.
创建时间：
2025-04-09
