Table 3 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 | Average Percentage of SE data |
|---|---|---|---|---|
SD-train: 0.0–0.4 & SD-test: 0.0–0.4 | 0.0–0.2 (104,345) | PRF | 6.63 | 38.66 |
0.2–0.4 (42,075) | PRF | 5.19 | 34.03 | |
0.4–0.6 (63,520) | PRF | 6.42 | 36.74 | |
0.6–0.8 (86,27) | PRF | 3.19 | 36.01 | |
0.8–1.0 (530,080) | RF | 6.96 | 31.57 | |
SD-train: 0.4–0.6 & SD-test:0.4–0.6 | 0.0–0.2 (92,720) | PRF | 0.23 | 42.68 |
0.2–0.4 (106,755) | PRF | 11.65 | 35.82 | |
0.4–0.6 (173,070) | PRF | 16.76 | 36.08 | |
0.6–0.8 (314,270) | PRF | 11.60 | 33.52 | |
0.8–1.0 (3,022,800) | RF | 9.48 | 29.99 |