Structures of FDA-approved drugs and their active metabolites and data sets of experimental PD and PK properties

<p>Data sets are extracted from the 2024 release of the e-Drug3D Database (2118 FDA-approved drug structures)</p> <ol> <li><strong>e-Drug3D_2118.zip </strong>(contains e-Drug3D_2118.sdf)<strong> -</strong> <strong>Chemical Structures</strong> - The e-Drug3D collection in SDF format file - &nbsp;one 3D conformer; ionization of carboxylic acid, phosphate, phosphonate, phosphonoamide, amidinium and guanidinium groups. The datablock contains the ID, name (INN), CAS number and Status.</li> <li><strong>e-Drug3D_2118_PK.csv - </strong><strong>Pharmacokinetics</strong> - Column/field value is separated by a semicolon. It contains the e-Drug3D ID, INN (drug name), CAS number, year of approval, Status, is_or_has a metabolite, routes of administration, Volume of distribution (VD), Clearance (Cl), Plasma Protein Binding (PPB), Half-life (t1/2), Bioavailability (F), Cmax/Tmax, comment on solubility.</li> <li><strong>e-Drug3D_2118_PD.csv -</strong> <strong>Pharmacodynamics</strong> - Column/field value is separated by a semicolon. It contains the e-Drug3D ID, INN (drug name), CAS number, year of approval, Status, Primary target, ATC code(s), PDB codes and main list of drug targets.</li> <li><strong>e-Drug3D_2118_RD.csv -</strong> <strong>FDA Registration Data</strong> - Column/field value is separated by a semicolon. It contains the ID, name (INN), CAS number, First year of approval, Status, <a href="http://www.knapsackfamily.com/knapsack_core/top.php">KNApSAcK</a> or <a href="https://www.npatlas.org">NPAtlas</a> Id if natural product, all associated NDA numbers [FDA approval number, name of the label file in PDF format, company name, year of approval and commercial name of the drug] and the Indication/Therapeutic class information.</li> <li><strong>labels.tar.gz</strong> - The drug label files in PDF format (compressed directory). A label file is named with the NDA number. The NDA number is the approval number assigned by the FDA. A drug may possess several NDA numbers (see the above e-Drug3D-RD data set).</li> </ol>