8107620370

Quantitative structure-activity relationship (QSAR) models offer predicting log BB from the molecular structure of a compound. Experimental determination of log BB of the compound is difficult, labour-consuming and time-consuming. It is desirable to predict the blood-brain partition coefficient of compounds from their molecular structures or from physicochemical properties. Various descriptors have been revealed in many studies to be important for predicting BBBp of smali molecules via passive diffusion. The most important descriptors usually used to build QSAR models and the QSAR modeling methods were presented in this work. The in silico models based on QSAR are frequently used, but are limited by the restricted accessibility of in vivo data during the early drug discovery phase.

Key words: blood-brain barrier (BBB), QSAR modeling, molecular descriptors.

Adres do korespondencji: Prof. dr hab. Elżbieta Brzezińska. Zakład Chemii Analitycznej Katedry Chemii Medycznej, Uniwersytet Medyczny w Łodzi; 90-151 Łódź, Muszyńskiego 1; e mail: [e-mail]