Reference

QSAR prediction of the penetration of drugs across a polydimethylsiloxane membrane

Ma, Weiping; Luan, Feng; Zhao, Chunyan; Zhang, Xiaoyun; Liu, Mancang; Hu, Zhide; Fan, Botao (Department of Chemistry, Lanzhou University, Lanzhou 730000, Peop. Rep. China). QSAR & Combinatorial Science, 25(10), 895-904 (English) 2006 Wiley-VCH Verlag GmbH & Co. KGaA. CODEN: QCSSAU. ISSN: 1611-020X. DOCUMENT TYPE: Journal CA Section: 1 (Pharmacology) A quant. structure - activity relation was developed by the Heuristic Method (HM) to study the penetration of 245 drugs across a polydimethylsiloxane membrane. The descriptors in this study were calcd. by the software CODESSA. HM was used both for preselecting mol. descriptors and for developing the linear model. Logarithms of the max. steady-state flux (J) values are correlated with four descriptors, with a squared correlation coeff. (R2) of 0.844 and root-mean-square error of 0.438, resp. These four theor. 74115-12-1 and 5407-87-4 which are cas registry numbers of chemicals are mentioned. mol. descriptors are count of H-acceptor sites, gravitation index, H-donors charged surface area, and weighted pos.-charged partial surface area. The rationality of the descriptors was evaluated by similarity anal., while the stability and validity of the model was evaluated by validation. This paper provides a simple and straightforward way to predict the log J values of the drugs from their structures alone and gives some insight into structural features related to the penetration of drugs. .