The DOI matches its Crossref record; 6 of the 6 references it cites were found in a registry or an index.
Chemical space as a source for new drugs
Abstract
The chemical space is the ensemble of all possible molecules, which is believed to contain at least 1060 organic molecules below 500 Da of possible interest for drug discovery. This review summarizes the development of the chemical space concept from enumerating acyclic hydrocarbons in the 1800's to the recent assembly of the chemical universe database GDB. Chemical space travel algorithms can be used to explore defined regions of chemical space by generating focused virtual libraries. Maps of the chemical space are produced from property spaces visualized by principal component analysis or by self-organizing maps, and from structural analyses such as the scaffold-tree or the MQN-system. Virtual screening of virtual chemical space followed by synthesis and testing of the best hits leads to the discovery of new drug molecules.
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Cites
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Can the pharmaceutical industry reduce attrition rates?
Kola, I., & Landis, J. (2004) · Nature Reviews Drug Discovery · doi:10.1038/nrd1470 · Cited by 4,167
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
Irwin, J. J., & Shoichet, B. K. (2005) · Journal of Chemical Information and Modeling · doi:10.1021/ci049714+ · Cited by 4,058
Similarity-based virtual screening using 2D fingerprints
Willett, P. (2006) · Drug Discovery Today · doi:10.1016/j.drudis.2006.10.005 · Cited by 849
Moitessier, N., Englebienne, P., Lee, D., Lawandi, J., & Corbeil, C. R. (2008) · British Journal of Pharmacology · doi:10.1038/sj.bjp.0707515 · Cited by 514
Knowledge-Based Approach to de Novo Design Using Reaction Vectors
Patel, H., Bodkin, M. J., Chen, B., & Gillet, V. J. (2009) · Journal of Chemical Information and Modeling · doi:10.1021/ci800413m · Cited by 82
Cited by
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
Gómez-Bombarelli, R., Wei, J. N., Duvenaud, D., Hernández-Lobato, J. M., Sánchez-Lengeling, B., Sheberla, D., Aguilera-Iparraguirre, J., Hirzel, T. D., Adams, R. P., & Aspuru-Guzik, A. (2018) · ACS Central Science · doi:10.1021/acscentsci.7b00572 · Cited by 3,106
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-citationArtificial intelligence in drug development: Present status and future prospects
Mak, K.-K., & Pichika, M. R. (2019) · Drug Discovery Today · doi:10.1016/j.drudis.2018.11.014 · Cited by 1,018
Rethinking drug design in the artificial intelligence era
Schneider, P., Walters, W. P., Plowright, A. T., Sieroka, N., Listgarten, J., Goodnow, R. A., Fisher, J., Jansen, J. M., Duca, J. S., Rush, T. S., et al. (2020) · Nature Reviews Drug Discovery · doi:10.1038/s41573-019-0050-3 · Cited by 894
Reymond, J.-L. (2015) · Accounts of Chemical Research · doi:10.1021/ar500432k · Cited by 720
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Metadata
- Authors
- Reymond, J.-L., van Deursen, R., Blum, L. C., & Ruddigkeit, L.
- Venue
- MedChemComm
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2010
- Volume
- 1
- Issue
- 1
- Pages
- 30
- ISSN
- 2040-2503 (ISSN-L)
- 2040-2511
- OpenAlex
- W2161782568
- Cited by
- 347
- References
- 6
- FWCI
- 19.43
- Type
- journal article
- Language
- en
- Open access
- closed
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
