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• W2105623199 abstract "A topological substructural molecular design approach (TOPS-MODE) has been used to formulate structural rules for binding of substrates of P-glycoprotein (P-gp). We first review some of the models developed in the recent literature for predicting binding to Pgp. Then, we develop a model using TOPS-MODE, which is able to identify 88.4% of substrates and 84.2% of non-substrates. When the model is presented to an external prediction set of 100 substrates and 77 nonsubstrates it identifies correctly 81.8% of all cases. Using TOPS-MODE strategy we found structural contributions for binding to P-gp, which identifies 24 structural fragments responsible for such binding. We then carried out a chemico-biological analysis of some of the structural fragments found as contributing to P-gp binding of substrates. We show that in general the model developed so far can be used as a virtual screening method for identifying substrates of P-gp from large libraries of compounds. Keywords: TOPS-MODE, knowledge generation, P-glycoprotein, QSAR, molecular modeling, Spectral Moments, graph-theory descriptors, DEREK, TOPKAT, natural detoxification system, (MDRR), linear discriminant analysis (LDA), Automated Rule-Extraction, Randi, ’, s method, biophore, TSET, PSET, P-gp Efflux, MULTICASE, orthogonalization" @default.
• W2105623199 created "2016-06-24" @default.
• W2105623199 creator A5042032947 @default.
• W2105623199 creator A5042185860 @default.
• W2105623199 creator A5061848953 @default.
• W2105623199 creator A5070602119 @default.
• W2105623199 date "2010-08-01" @default.
• W2105623199 modified "2023-09-27" @default.
• W2105623199 title "Structural Contributions of Substrates to their Binding to P-Glycoprotein. A TOPSMODE Approach" @default.
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• W2105623199 doi "https://doi.org/10.2174/138161210792389243" @default.
• W2105623199 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20642431" @default.
• W2105623199 hasPublicationYear "2010" @default.
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