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. 2024 Sep 27;4(10):100865. doi: 10.1016/j.crmeth.2024.100865

Figure 2.

Figure 2

Predictive performance on selected GPCR target receptors

(A) Predictive performance of the proposed LISA-CPI on 6 selected top-20 GPCR targets. Predicted pKi and ground-truth pKi of each compound for each GPCR target are contour plotted with point density. Pearson’s correlation coefficient R and p values are labeled.

(B) Predictive performance of the proposed LISA-CPI on 8 selected pain-associated GPCR targets. Predicted pKi and ground-truth pKi of each compound for each GPCR target are contour plotted with point density. Pearson’s correlation coefficient R and p values are labeled.

(C) Receiver operating characteristic (ROC) curves showcasing the predictive performance of the proposed LISA-CPI and three other models (ImageMol, CHEM-BERT, and MolCLR) on 2 selected kinase targets and the entire kinase dataset. Solid lines and shades represent the mean and one standard deviation of ROC curves obtained from 10-fold cross-validation, respectively.