PMID: 11604033Oct 18, 2001Paper

Models of polychlorinated dibenzodioxins, dibenzofurans, and biphenyls binding affinity to the aryl hydrocarbon receptor developed using (13)c NMR data

Journal of Chemical Information and Computer Sciences
Richard D Beger, Jon G Wilkes

Abstract

Quantitative spectroscopic data-activity relationship (QSDAR) models for polychlorinated dibenzofurans (PCDFs), dibenzodioxins (PCDDs), and biphenyls (PCBs) binding to the aryl hydrocarbon receptor (AhR) have been developed based on simulated (13)C nuclear magnetic resonance (NMR) data. All the models were based on multiple linear regression of comparative spectral analysis (CoSA) between compounds. A 1.0 ppm resolution CoSA model for 26 PCDF compounds based on chemical shifts in five bins had an explained variance (r(2)) of 0.93 and a leave-one-out (LOO) cross-validated variance (q(2)) of 0.90. A 2.0 ppm resolution CoSA model for 14 PCDD compounds based on chemical shifts in five bins had an r(2) of 0.91 and a q(2) of 0.81. The 1.0 ppm resolution CoSA model for 12 PCB compounds based on chemical shifts in five bins had an r(2) of 0.87 and a q(2) of 0.45. The models with more compounds had a better q(2) because there are more multiple chemical shift populated bins available on which to base the linear regression. A 1.0 ppm resolution CoSA model for all 52 compounds that was based on chemical shifts in 12 bins had an r(2) of 0.85 and q(2) of 0.71. A canonical variance analysis of the 1.0 ppm CoSA model for all 52 compounds when ...Continue Reading

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Citations

Mar 20, 2004·Journal of Pharmaceutical and Biomedical Analysis·Nigel J C BaileyElaine Holmes
Jun 4, 2013·SAR and QSAR in Environmental Research·M LarssonP L Andersson
Nov 22, 2013·Journal of Cheminformatics·Svetoslav H SlavovRichard D Beger
Sep 28, 2015·Journal of Molecular Graphics & Modelling·Sutapa Mondal RoySuban K Sahoo
Apr 26, 2006·Drug Discovery Today·Richard D Beger
May 29, 2015·Chemical Research in Toxicology·Maria L PellizzaroRichard V Williams
Aug 31, 2002·Journal of Molecular Recognition : JMR·Richard D Beger, Jon G Wilkes
May 10, 2005·Journal of Molecular Recognition : JMR·Jean-Luc PellequerVictoria A Roberts
Dec 11, 2007·Toxicological Sciences : an Official Journal of the Society of Toxicology·Jon G WilkesRalph L Kodell
Apr 1, 2014·Molecular Informatics·Nan AnAdelina Voutchkova-Kostal
Aug 22, 2006·SAR and QSAR in Environmental Research·J DevillersJ M Porcher
Feb 4, 2011·Archiv der Pharmazie·Joanna MatysiakIzabela Dybała
Jun 12, 2012·Journal of Chemical Information and Modeling·Svetoslav H SlavovRichard D Beger
Mar 29, 2011·Chemical Reviews·Rajeshwar P Verma, Corwin Hansch

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