GDB-13 Subsets (For details please refer to the Table 2 in J Comput Aided Mol Des (2011) 25:637 to 647) Only carbon & nitrogen & oxygen containing molecules Only carbon & oxygen containing molecules Only carbon & nitrogen containing molecules Skeleton subset (unsaturated hydrocarbons) GDB-13 Subsets (The sum of all the subsets below correspond to the entire GDB-13 above) Lead-like Set (100-350 MW & 1-3 clogP) without small rings (3-4 ring atoms)(0.8 million)Įntire GDB-13 (including all C/N/O/Cl/S molecules) To see the structures in drawing format, we suggest MarvinView, a free chemical structure viewer from ChemAxon. All the molecules are stored in dearomatized, canonized SMILES format and compressed as tar/gz archive (for Windows users: Download 7-zip to open archives). You can download the databases and subsets of it using the links below. The GDB databases are hosted on the open-access repository Zenodo. Ruddigkeit Lars, van Deursen Ruud, Blum L. Soc., 2009, 131, 8732-8733.Įnumeration of 166 billion organic small molecules in the chemical universe database GDB-17. 2005, 44, 1504-1508.ĩ70 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13. Virtual Exploration of the Small Molecule Chemical Universe below 160 Daltons. Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physico-chemical properties, compound classes and drug discovery. Molecules emerge in series from an ocean of possibilities through selection of proper atomic combinations. An artistic representation of the chemical universe.
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