The DOI matches its Crossref record; 1 of the 1 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. 2. Prediction of blood–brain barrier penetration
Abstract
This paper describes the derivation of a simple QSAR model for the prediction of log BB from a set of 55 diverse organic compounds. The model contains two variables: polar surface area (PSA) and calculated logP, both of which can be rapidly computed. It therefore permits the prediction of log BB for large compound sets, such as virtual combinatorial libraries. The performance of this QSAR on two test sets taken from the literature is illustrated and compared with results from other reported computational approaches to log BB prediction.
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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
Cited by
High throughput artificial membrane permeability assay for blood–brain barrier
Di, L., Kerns, E. H., Fan, K., McConnell, O. J., & Carter, G. T. (2003) · European Journal of Medicinal Chemistry · doi:10.1016/s0223-5234(03)00012-6 · Cited by 1,195
Martin, Y. C. (2005) · Journal of Medicinal Chemistry · doi:10.1021/jm0492002 · Cited by 1,020
Phosphodiesterases in the CNS: targets for drug development
Menniti, F. S., Faraci, W. S., & Schmidt, C. J. (2006) · Nature Reviews Drug Discovery · doi:10.1038/nrd2058 · Cited by 391
Ursu, O., Rayan, A., Goldblum, A., & Oprea, T. I. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.52 · Cited by 276
Martin, Y. C. (2009) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-009-9303-2 · Cited by 237
Metadata
- Authors
- Clark, D. E.
- Venue
- Journal of Pharmaceutical Sciences
- Publisher
- American Geophysical Union (AGU)
- Published
- 1999-08
- Volume
- 88
- Issue
- 8
- Pages
- 815-821
- ISSN
- 0022-3549 (ISSN-L)
- OpenAlex
- W2134344823
- Cited by
- 519
- References
- 1
- FWCI
- 18.57
- 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.
