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,…

By Tobias Fink, Jean-Louis Reymond. 2007

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The rise of fragment-based drug discovery. (2009, background): “Furthermore, it has been shown that there are approximately 10 9 'drug-like' molecules with 11 heavy atoms or fewe”
Impact of high-throughput screening in biomedical research (2011, background): “This raises a question: why stop at 1 million, 2 million or 3 million compounds? Given the size of the 'drug like' chemical space (estimated at >1 × 10 30 compounds”
Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors (2005, methodology): “For training, we generated a quantum chemical database containing nearly 105 entries for over 7000 stable organic molecules, made of up to seven atoms from main-group elements, consisting of C, N, O, S and Cl, saturated with hydrogen to satisfy valence rules [13, 14].”
The enumeration of chemical space (2012, neutral): “GDB has been published for the enumeration up to 11 atoms (generated database up to 11 atoms: GDB-11, with C, N, O, F, 26.4 million cpds with 152.9 ± 7.3 Da) 133 , 134 and 13 atoms (generated database up to 13 atoms: GDB-13, with C, N, O, Cl, and S, 977 million cpds 179.9 ± 8.3 Da) (Table 3).”
Computational Methods in Drug Discovery (2014, methodology): “4 million chemical structures that have been used for vHTS (Fink et al., 2005; Fink and Reymond, 2007).”