A Novel Method for Drug Screen to Regulate G Protein-Coupled Receptors in the Metabolic Network of Alzheimer’s Disease
(a) Distribution of ILbind binding score and AutoDock Vina affinity based on DUD-E dataset. -axis represents ILbind score and -axis is minimal AutoDock Vina affinity. Protein and decoy pairs are shown as blue points, while target and ligand pairs are shown as black points (the detailed descriptions are in Table ). (b) The cross-testing results between 22 GPCRs and 33 drugs (the detailed descriptions are in Tables and ). Dashed line means the cutoff 0.73 of ILbind binding score. (c) ACC curve of ILbind classifier based on different thresholds. (d) ROC curve of ILbind classifier. AUC is 0.90, ACC is 0.90, and TPR is 0.80 with the threshold 0.73.
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