Table 1 Predictive ability of models, expressed as squared correlation coefficient (\(\hbox {Q}^{2}\)) between acd_logd values in ChEMBL database and predicted logD values for 100,000 test set compounds
From: A confidence predictor for logD using conformal regression and a support-vector machine
Epsilon | Cost | ||||
|---|---|---|---|---|---|
0.001 | 0.01 | 0.1 | 1 | 10 | |
\(10^{-1}\) | 0.509 | 0.509 | 0.510 | ||
\(10^{-2}\) | 0.820 | 0.821 | 0.821 | 0.821 | |
\(10^{-3}\) | 0.918 | 0.943 | 0.949 | 0.952 | 0.952 |
\(10^{-4}\) | 0.923 | 0.958 | 0.970 | 0.973 | 0.973 |
\(10^{-5}\) | 0.958 | 0.971 | 0.973 | 0.972 | |