A fragment-based approach for the in silico prediction of blood-brain barrier permeation

Journal of the Brazilian Chemical Society

Tiago L. Moda¹  Alexandre E. Carrara¹  Adriano D. Andricopulo¹ 

[1] ,Universidade de São Paulo Instituto de Física de São Carlos São Carlos SP ,Brazil

关键词: ADME;    central nervous system;    pharmacokinetics;    QSPR;    blood-brain barrier;   

DOI  :  10.1590/S0103-50532013005000001

来源: SciELO

【 摘 要 】

Blood-brain barrier (BBB) permeation is an essential property for drugs that act in the central nervous system (CNS) for the treatment of human diseases, such as epilepsy, depression, Alzheimer's disease, Parkinson disease, schizophrenia, among others. In the present work, quantitative structure-property relationship (QSPR) studies were conducted for the development and validation of in silico models for the prediction of BBB permeation. The data set used has substantial chemical diversity and a relatively wide distribution of property values. The generated QSPR models showed good statistical parameters and were successfully employed for the prediction of a test set containing 48 compounds. The predictive models presented herein are useful in the identification, selection and design of new drug candidates having improved pharmacokinetic properties.

【 授权许可】

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