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. Author manuscript; available in PMC: 2018 Jan 12.
Published in final edited form as: J Med Chem. 2016 Dec 16;60(1):128–145. doi: 10.1021/acs.jmedchem.6b00725

Figure 7. Combining properties leads to a model with more predictive power.

Figure 7

(A) Correlation in our test set between each of the properties considered: using this color gradient, uncorrelated properties are yellow. (B) Receiver operating characteristic (ROC) plots comparing the multiple-regression analysis based predictive powers of several different properties for predicting whether a ligand will change binding mode upon chemical elaboration. The performance of a random classifier is denoted by the black dotted line. The area under curve (AUC) for each of these properties is indicated.