The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption
Abstract
A method for the rapid computation of polar molecular surface area (PSA) is described. It is shown that consideration of only a single conformer when computing PSA gives an excellent correlation with intestinal absorption data-as good as previously reported methods employing multiple conformers. Circumventing a time-consuming conformational analysis opens the possibility of computationally screening large numbers of compounds for problems relating to absorption prior to synthesis. The robustness of the criterion for identifying poorly absorbed compounds (PSA >/= 140 A(2)) is illustrated through its application to a diverse test set of 74 drugs. The PSA-based method is also compared to an experimental method for absorption prediction recently described in the literature.
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Cites
Lipinski, C. A., Lombardo, F., Dominy, B. W., & Feeney, P. J. (2001) · Advanced Drug Delivery Reviews · doi:10.1016/s0169-409x(00)00129-0 · Cited by 18,139
Kansy, M., Senner, F., & Gubernator, K. (1998) · Journal of Medicinal Chemistry · doi:10.1021/jm970530e · Cited by 1,304
Hermann, R. B. (1972) · The Journal of Physical Chemistry · doi:10.1021/j100663a023 · Cited by 700
Can We Learn To Distinguish between “Drug-like” and “Nondrug-like” Molecules?
Ajay, Walters, W. P., & Murcko, M. A. (1998) · Journal of Medicinal Chemistry · doi:10.1021/jm970666c · Cited by 484
A Scoring Scheme for Discriminating between Drugs and Nondrugs
Sadowski, J., & Kubinyi, H. (1998) · Journal of Medicinal Chemistry · doi:10.1021/jm9706776 · Cited by 392
Cited by
Molecular properties that influence the oral bioavailability of drug candidates
Veber, D. F., Johnson, S. R., Cheng, H.-Y., Smith, B. R., Ward, K. W., & Kopple, K. D. (2002) · Journal of Medicinal Chemistry · doi:10.1021/jm020017n · Cited by 8,420
Martin, Y. C. (2005) · Journal of Medicinal Chemistry · doi:10.1021/jm0492002 · Cited by 1,020
Methods of in vitro toxicology
Eisenbrand, G., Pool-Zobel, B., Baker, V, Balls, M., Blaauboer, B. J., Boobis, A., Carere, A., Kevekordes, S., Lhuguenot, J.-C., Pieters, R., et al. (2002) · Food and Chemical Toxicology · doi:10.1016/s0278-6915(01)00118-1 · Cited by 462
Zhu, C., Jiang, L., Chen, T.-M., & Hwang, K.-K. (2002) · European Journal of Medicinal Chemistry · doi:10.1016/s0223-5234(02)01360-0 · Cited by 351
Ursu, O., Rayan, A., Goldblum, A., & Oprea, T. I. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.52 · Cited by 276
Metadata
- Authors
- Clark, D. E.
- Venue
- Journal of Pharmaceutical Sciences
- Publisher
- American Geophysical Union (AGU)
- Published
- 1999-08
- Volume
- 88
- Issue
- 8
- Pages
- 807-814
- ISSN
- 0022-3549 (ISSN-L)
- OpenAlex
- W2094750196
- Cited by
- 627
- References
- 5
- FWCI
- 28.58
- Type
- journal article
- Language
- en
- Open access
- closed
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- Clark, D. E. (1999). Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption. Journal of Pharmaceutical Sciences. https://doi.org/10.1021/js9804011
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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).
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