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A Computational Ensemble Pharmacophore Model for Identifying Substrates of P-Glycoprotein
Abstract
P-glycoprotein (P-gp) functions as a drug efflux pump, mediating multidrug resistance and limiting the efficacy of many drugs. Clearly, identification of potential P-gp substrate liability early in the drug discovery process would be advantageous. We describe a multiple-pharmacophore model that can discriminate between substrates and nonsubstrates of P-gp with an accuracy of 63%. The application of this filter allows large virtual libraries to be screened efficiently for compounds less likely to be transported by P-gp.
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Citations
Cited by
Structure, function and regulation of P-glycoprotein and its clinical relevance in drug disposition
Zhou, S.-F. (2008) · Xenobiotica · doi:10.1080/00498250701867889 · Cited by 599
In silico ADME/T modelling for rational drug design
Wang, Y., Xing, J., Xu, Y., Zhou, N., Peng, J., Xiong, Z., Liu, X., Luo, X., Luo, C., Chen, K., et al. (2015) · Quarterly Reviews of Biophysics · doi:10.1017/s0033583515000190 · Cited by 367
Modulation of P-glycoprotein efflux pump: induction and activation as a therapeutic strategy
Silva, R., Vilas-Boas, V., Carmo, H., Dinis-Oliveira, R. J., Carvalho, F., de Lourdes Bastos, M., & Remião, F. (2015) · Pharmacology & Therapeutics · doi:10.1016/j.pharmthera.2014.11.013 · Cited by 339
Yeast ATP-Binding Cassette Transporters Conferring Multidrug Resistance
Prasad, R., & Goffeau, A. (2012) · Annual Review of Microbiology · doi:10.1146/annurev-micro-092611-150111 · Cited by 221
Yuan, J., Venkatraman, S., Zheng, Y., McKeever, B. M., Dillard, L. W., & Singh, S. B. (2013) · Journal of Medicinal Chemistry · doi:10.1021/jm301659n · Cited by 135
Metadata
- Authors
- Penzotti, J. E., Lamb, M. L., Evensen, E., & Grootenhuis, P. D. J.
- Venue
- Journal of Medicinal Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2002-03-26
- Volume
- 45
- Issue
- 9
- Pages
- 1737-1740
- ISSN
- 0022-2623 (ISSN-L)
- 1520-4804
- OpenAlex
- W2103238395
- Cited by
- 177
- References
- 0
- FWCI
- 17.07
- Type
- journal article
- Language
- en
- Open access
- closed
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- Penzotti, J. E., Lamb, M. L., Evensen, E., & Grootenhuis, P. D. J. (2002). A Computational Ensemble Pharmacophore Model for Identifying Substrates of P-Glycoprotein. Journal of Medicinal Chemistry. https://doi.org/10.1021/jm0255062
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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