The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Modeling Promiscuity Based on in vitro Safety Pharmacology Profiling Data
Abstract
This study describes a method for mining and modeling binding data obtained from a large panel of targets (in vitro safety pharmacology) to distinguish differences between promiscuous and selective compounds. Two naïve Bayes models for promiscuity and selectivity were generated and validated on a test set as well as publicly available drug databases. The model shows a higher score (lower promiscuity) for marketed drugs than for compounds in early development or compounds that failed during clinical development. Such models can be used in triaging high‐throughput screening data or for lead optimization.
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Citations
Cites
Can the pharmaceutical industry reduce attrition rates?
Kola, I., & Landis, J. (2004) · Nature Reviews Drug Discovery · doi:10.1038/nrd1470 · Cited by 4,167
Roth, B. L., Sheffler, D. J., & Kroeze, W. K. (2004) · Nature Reviews Drug Discovery · doi:10.1038/nrd1346 · Cited by 1,155
Can we rationally design promiscuous drugs?
HOPKINS, A., MASON, J., & OVERINGTON, J. (2006) · Current Opinion in Structural Biology · doi:10.1016/j.sbi.2006.01.013 · Cited by 469
Cited by
The influence of drug-like concepts on decision-making in medicinal chemistry
Leeson, P. D., & Springthorpe, B. (2007) · Nature Reviews Drug Discovery · doi:10.1038/nrd2445 · Cited by 2,403
Polypharmacology: Challenges and Opportunities in Drug Discovery: Miniperspective
Anighoro, A., Bajorath, J., & Rastelli, G. (2014) · Journal of Medicinal Chemistry · doi:10.1021/jm5006463 · Cited by 1,131
Physiochemical drug properties associated with in vivo toxicological outcomes
Hughes, J. D., Blagg, J., Price, D. A., Bailey, S., DeCrescenzo, G. A., Devraj, R. V., Ellsworth, E., Fobian, Y. M., Gibbs, M. E., Gilles, R. W., et al. (2008) · Bioorganic & Medicinal Chemistry Letters · doi:10.1016/j.bmcl.2008.07.071 · Cited by 946
Reducing safety-related drug attrition: the use of in vitro pharmacological profiling
Bowes, J., Brown, A. J., Hamon, J., Jarolimek, W., Sridhar, A., Waldron, G., & Whitebread, S. (2012) · Nature Reviews Drug Discovery · doi:10.1038/nrd3845 · Cited by 748
Self-citationProbing the links between in vitro potency, ADMET and physicochemical parameters
Gleeson, M. P., Hersey, A., Montanari, D., & Overington, J. (2011) · Nature Reviews Drug Discovery · doi:10.1038/nrd3367 · Cited by 503
Metadata
- Authors
- Azzaoui, K., Hamon, J., Faller, B., Whitebread, S., Jacoby, E., Bender, A., Jenkins, J. L., & Urban, L.
- Venue
- ChemMedChem
- Publisher
- Wiley
- Published
- 2007-05-31
- Volume
- 2
- Issue
- 6
- Pages
- 874-880
- ISSN
- 1860-7179 (ISSN-L)
- 1860-7187
- OpenAlex
- W1984627852
- Cited by
- 176
- References
- 3
- FWCI
- 14.46
- 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.
