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| - Use of 13C NMR Spectrometric Data To Produce a Predictive Model of EstrogenReceptor Binding Activity
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| - We have developed a spectroscopic data−activity relationship (SDAR) model based on 13C NMR spectraldata for 30 estrogenic chemicals whose relative binding affinities (RBA) are available for the alpha (ERα)and beta (ERβ) estrogen receptors. The SDAR models segregated the 30 compounds into strong and mediumbinding affinities. The SDAR model gave a leave-one-out (LOO) cross-validation of 90%. Two compoundsthat were classified incorrectly in the SDAR model were in the transition zone between classifications. Realand predicted 13C NMR chemical shifts were used with test compounds to evaluate the predictive behaviorof the SDAR model. The 13C NMR SDAR model using predicted 13C NMR data for the test compoundsprovides a rapid, reliable, and simple way to screen whether a compound binds to the estrogen receptors.
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