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Combinatorial QSAR Modeling of P-Glycoprotein Substrates.

✍ Scribed by Patricia de Cerqueira Lima; Alexander Golbraikh; Scott Oloff; Yunde Xiao; Alexander Tropsha


Publisher
John Wiley and Sons
Year
2006
Weight
8 KB
Volume
37
Category
Article
ISSN
0931-7597

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A topological substructural approach for
✍ Miguel Angel Cabrera; Isabel GonzΓ‘lez; Carlos FernΓ‘ndez; Carmen Navarro; Marival πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 191 KB

A topological substructural molecular design approach (TOPS-MODE) has been used to predict whether a given compound is a P-glycoprotein (P-gp) substrate or not. A linear discriminant model was developed to classify a data set of 163 compounds as substrates or nonsubstrates (91 substrates and 72 nons