Table 1.
Predictive ability of models, expressed as squared correlation coefficient () between acd_logd values in ChEMBL database and predicted logD values for 100,000 test set compounds
Epsilon | Cost | ||||
---|---|---|---|---|---|
0.001 | 0.01 | 0.1 | 1 | 10 | |
0.509 | 0.509 | 0.510 | |||
0.820 | 0.821 | 0.821 | 0.821 | ||
0.918 | 0.943 | 0.949 | 0.952 | 0.952 | |
0.923 | 0.958 | 0.970 | 0.973 | 0.973 | |
0.958 | 0.971 | 0.973 | 0.972 |
Bolditalic values indicate models with the highest predictive ability