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 (<code>structures.tar.gz</code>)This compressed archive contains three folders with structural data:<b>pocket/</b>Contains binding pocket PDB filesNaming convention: <code>PDBID_ReceptorChain_LigandID_LigandChain_LigandSerialNumber.pdb</code><br>Example: <code>pocket5.0_2q5s_A_NZA_A_1.pdb</code><b>protein/</b>Contains protein structure PDB filesNaming convention: <code>PDBID+ReceptorChain.pdb</code><br>Example: <code>2q5sA.pdb</code><b>ligand/</b>Contains ligand structure PDB filesNaming convention: <code>PDBID_LigandID_LigandChain_LigandSerialNumber.pdb</code><br>Example: <code>2q5s_NZA_A_1.pdb</code>Affinity Data (<code>train_label_blend_seq_full.json</code>)This JSON file contains all assay informationReadme file (<code>readme.md</code>)The markdown file for details about PocketAffDB<br>