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Virtual Exploration of the Small‐Molecule Chemical Universe below 160 Daltons
Abstract
Less is more: The rules of chemical bonding allow simple elements to form a multitude of different molecules, the “chemical universe”. This space is explored by constructing a database of all molecules containing up to 11 atoms, under constraints for chemical stability and synthetic feasibility. The database which contains 13.9 million compounds (see graph; coverage of property space) can be used to identify possible new drug molecules.
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Cited by
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Rupp, M., Tkatchenko, A., Müller, K.-R., & von Lilienfeld, O. A. (2012) · Physical Review Letters · doi:10.1103/physrevlett.108.058301 · Cited by 2,312
Quantum chemistry structures and properties of 134 kilo molecules
Ramakrishnan, R., Dral, P. O., Rupp, M., & von Lilienfeld, O. A. (2014) · Scientific Data · doi:10.1038/sdata.2014.22 · Cited by 1,966
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
Smith, J. S., Isayev, O., & Roitberg, A. E. (2017) · Chemical Science · doi:10.1039/c6sc05720a · Cited by 1,921
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
Ruddigkeit, L., van Deursen, R., Blum, L. C., & Reymond, J.-L. (2012) · Journal of Chemical Information and Modeling · doi:10.1021/ci300415d · Cited by 1,505
Self-citationKind, T., & Fiehn, O. (2007) · BMC Bioinformatics · doi:10.1186/1471-2105-8-105 · Cited by 1,201
Metadata
- Authors
- Fink, T., Bruggesser, H., & Reymond, J.
- Venue
- Angewandte Chemie International Edition
- Publisher
- Wiley
- Published
- 2005-02-22
- Volume
- 44
- Issue
- 10
- Pages
- 1504-1508
- ISSN
- 1433-7851 (ISSN-L)
- 1521-3773
- OpenAlex
- W2038617772
- Cited by
- 353
- References
- 0
- FWCI
- 10.35
- Type
- journal article
- Language
- en
- Open access
- closed
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