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A Computational Ensemble Pharmacophore Model for Identifying Substrates of P-Glycoprotein

✍ Scribed by Penzotti, Julie E.; Lamb, Michelle L.; Evensen, Erik; Grootenhuis, Peter D. J.

Book ID
118118222
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
76 KB
Volume
45
Category
Article
ISSN
0022-2623

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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