PocketAffDB (Structure data)

Dataset OverviewThis dataset contains protein-ligand binding affinity and structure data of PocketAffDB.Go to https://doi.org/10.6084/m9.figshare.27966819 for the training dataset of LigUnity.Structure Files (structures.tar.gz)This compressed archive contains three folders with structural data:pocket/Contains binding pocket PDB filesNaming convention: PDBID_ReceptorChain_LigandID_LigandChain_LigandSerialNumber.pdbExample: pocket5.0_2q5s_A_NZA_A_1.pdbprotein/Contains protein structure PDB filesNaming convention: PDBID+ReceptorChain.pdbExample: 2q5sA.pdbligand/Contains ligand structure PDB filesNaming convention: PDBID_LigandID_LigandChain_LigandSerialNumber.pdbExample: 2q5s_NZA_A_1.pdbAffinity Data (train_label_blend_seq_full.json)This JSON file contains all assay informationReadme file (readme.md)The markdown file for details about PocketAffDB