Table 2 Average percentage improvement between RF and PRF probabilities in relation to ideal y-label values across different emulated train-test standard deviations (SDs) when pChEMBL threshold equals 5
Standard deviation in train and test set | y-ideal range (N) | Better- performing Algorithm | % improvement |
|---|---|---|---|
SD-train: 0.0–0.4 & SD-test: 0.0–0.4 | 0.0–0.2 (183,255) | PRF | 4.79 |
0.2–0.4 (79,890) | PRF | 3.83 | |
0.4–0.6 (124,505) | PRF | 10.8 | |
0.6–0.8 (166,210) | PRF | 5.76 | |
0.8–1.0 (1,007,685) | RF | 6.57 | |
SD-train: 0.4–0.8 & SD-test:0.4–0.8 | 0.0–0.2 (152,835) | PRF | 0.27 |
0.2–0.4 (194,300) | PRF | 9.27 | |
0.4–0.6 (339,495) | PRF | 16.89 | |
0.6–0.8 (592,575) | PRF | 11.04 | |
0.8–1.0 (5,624,495) | RF | 9.59 |