Datasets and Model Files for Training of DeepPocket-Mem, a Small-Molecule Binding Site Prediction Method on Membrane-Embedded Protein Interfaces

The datasets contain PDB files of protein-ligand complexes (protein_pdbs.zip )and individual ligands (ligand_pdbs.zip) used in the development of DeepPocket-Mem. protein_pdbs/train_dataset/ contains structures used in training protein_pdbs/test_dataset/ contains structures used in testing本数据集包含用于开发DeepPocket-Mem的蛋白质-配体复合物PDB（Protein Data Bank）文件（压缩包protein_pdbs.zip）以及单独配体的PDB文件（压缩包ligand_pdbs.zip）。 protein_pdbs/train_dataset/ 目录内包含训练所用的复合物结构。 protein_pdbs/test_dataset/ 目录内包含测试所用的复合物结构。