| Summary: | 碩士 === 國立東華大學 === 化學系 === 99 === ABCG2 (BCRP) is an ATP-dependent membrane transporter that plays a pivotal role in eliminating xenobiotics by active extrusion of xenobiotics from the cell. Because of this phenomenon which results in ABCG2 repels a variety of drugs and hence the resulting in increased efflux of chemotherapeutical agents and reduction of intracellular drug accumulation. Finally, the effect of cure is hard to attain. Accordingly, using inhibitor revers function and expression of ABCG2 on a cancer cell is the method of solving ABCG2 extrusion drugs An in silico model was derived to predict the inhibition of ABCG2 the newly invented pharmacophore ensemble/support vector machine (PhE/SVM) scheme based on the data compiled from the literature. The predictions by the PhE/SVM model are in good agreement with the experimental observed values for those molecules in the training set (n = 28, r2 = 0.87, q2 = 0.83, RMSE = 0.52, s = 0.25), test set (n = 31, r2 = 0.87, RMSE = 0.34, s = 0.23) and outlier set (n = 9, r2 = 0.84, RMSE = 0.47, s = 0.27). The generated PhE/SVM model also showed high accuracy when subjected to those validation criteria generally adopted to gauge the predictivity of a theoretical model. Thus, it can be asserted that this PhE/SVM model is an accurate, fast and robust model and can be employed to predict ABCG2 inhibitor binding affinity to facilitate drug discovery and drug development.
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