Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood–brain barrier penetration
1999/08/01 by David E. Clark · 517 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Computer Science · Mathematics · #Analytical Chemistry and Chromatography #Biological system #Chemistry #Computational Drug Discovery Methods #Computational chemistry #Computer science #Geometry #Mathematics #Molecular descriptor #Molecule #Operations research #Organic chemistry #Penetration (warfare) #Physics #Polar #Polar surface area #Protein Structure and Dynamics #Quantitative structure–activity relationship #Set (abstract data type) #Simple (philosophy) #Stereochemistry #Surface (topology)
paper · doi:10.1021/js980402t
published in Journal of Pharmaceutical Sciences 88(8), 815-821 (Elsevier BV)
openalex publication_date 1999/08/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/31
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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