Towards Computational Prediction of Biopharmaceutics Classification System: A QSPR Approach * Authors: Le, Thi Thu Huong
Title: Towards Computational Prediction of Biopharmaceutics Classification System: A QSPR Approach * Authors: Le, Thi Thu Huong Keywords: Biopharmaceutics Classification System (BCS);Dose Number;Caco-2 cell permeability; Quantitative Structure Activity/Property Relationship (QSAR/QSPR) Issue Date: 2015 Publisher: Mol2Net URI: http://repository.vnu.edu.vn/handle/VNU_123/11506 Today classification of drug candidates on the Biopharmaceutics Classification System (BCS) has become an important issue in pharmaceutical researches. In this work, we provide a potential in silico approach to predict this system using two separately classification models of Dose number and Caco-2 cell permeability. 18 statistical linear and nonlinear models have been constructed based on 803 0-2D Dragon and 126 Volsurf+ molecular descriptors to classify the solubility and permeability properties. The voting consensus model of solubility (VoteS) showed a high accuracy o...