MDDTA: A drug target binding affinity prediction method based on molecular dynamics simulation data enhancement.

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.