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.PDBbind_2020_md.csv：用于模型训练的增强型MD-PDBbind样本集。 CASF2016.csv：CASF-2016测试集。 protein_emb_data.h5：ESM2预训练表征文件，涵盖训练集与测试集的蛋白质数据。 protein_coords_data.h5：包含训练集与测试集的蛋白质口袋坐标的文件。 ligand_data.h5：包含训练集与测试集的配体小分子坐标以及GraphMVP预训练表征的文件。