MDDTA: A drug target binding affinity prediction method based on molecular dynamics simulation data enhancement.
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资源简介：
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.
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Zenodo创建时间：
2025-04-03
