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. 2022 Dec 1;62(23):5938–5951. doi: 10.1021/acs.jcim.2c01073

Figure 5.

Figure 5

Comparing overall model performance and performance on activity cliff compounds. (a) Method-wide differences between overall RMSE and RMSEcliff for all targets ordered by Pearson correlation (r) between RMSE and RMSEcliff. Error bars indicate the lowest and highest RMSEcliff. (b) Comparison between RMSE and RMSEcliff of all methods on 5-HT1A. (c) Comparison between RMSE and RMSEcliff of all methods on CLK4. (d) Effect of the number of training molecules on the difference between RMSE and RMSEcliff. Error bars indicate the lowest and highest RMSEcliff. (e) Relationship between the number of training molecules and the Pearson correlation (r) of RMSE and RMSEcliff.