Abstract
Purpose. This study was conducted to determine the efficacy of using nonempirical parameters in the estimation of blood-brain transport, inferred from central nervous system (CNS) activity, for a set of twenty-eight compounds.
Methods. A discriminant function analysis was used to construct three distinct models based on topological indices, a hydrogen-bonding parameter, and logP.
Results. These models correctly predict the CNS activity of twenty-seven of the twenty-eight compounds.
Conclusions. Nonempirical parameters may be used effectively in the estimation the cerebrovascular penetration for known and newly designed drugs.
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Basak, S.C., Gute, B.D. & Drewes, L.R. Predicting Blood-Brain Transport of Drugs: A Computational Approach. Pharm Res 13, 775–778 (1996). https://doi.org/10.1023/A:1016064003554
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DOI: https://doi.org/10.1023/A:1016064003554