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

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.