TB-Drugome

(Daniel Garijo uploaded the data on behalf of the authors. Daniel Garijo IS NOT an author of these data) Summary of Files and Directories The compressed file includes the following files and directories: drug_site_info.tab This file contains information about the 274 approved drugs that were identified in the PDB. For each drug, its name, PDB ligand code, isomeric SMILES string and known targets are listed, and the PDB codes of the protein structures with which it has been crystallized are given. pdb_structure_info.tab This file contains information about the M.tb proteins with solved structure(s) in the RCSB PDB that were used in TB-drugome. For each protein, the gene name (if available), gene accession number, protein name and corresponding PDB codes are given. homology_model_info.tab This file contains information about the reliable homology models of M.tb proteins from ModBase that were used in TB-drugome. For each homology model, the ModBase model code is given, as well as the gene accession number, gene name and description of the M.tb protein. N.B. Further information about each homology model can be found on the ModBase website. SMAP_eHiTs_pdb_structure_info.tab This file contains a list of the cross-fold drug-target pairs with a SMAP P-value SMAP_eHiTs_homology_model_info.tab This file contains a list of the cross-fold drug-target pairs with a SMAP P-value eHiTs_docking_pdb_structures This directory contains the eHiTS predicted binding poses (in SDF format) for all cross-fold drug-target pairs (solved M.tb structures only) with SMAP P-values eHiTs_docking_homology_models This directory contains the eHiTS predicted binding poses (in SDF format) for all cross-fold drug-target pairs (homology models of M.tb proteins only) with SMAP P-values The WINGS workflow descriptions for the drugome are also included here.