Table 4 Improvement of R 2 test of consensus models over the average R 2 test of the individual models (in %)
From: Complementary PLS and KNN algorithms for improved 3D-QSDAR consensus modeling of AhR binding
ID | Model 1 | Model 2 | R2testfor the consensus model | Average R2testof the individual models | % improvement |
|---|---|---|---|---|---|
1 | PLS 10 ppm x 10 ppm x 0.5 Å | KNN 2 ppm x 2 ppm x 0.5 Å | 0.685 | 0.620 | 10.5 |
2 | PLS 10 ppm x 10 ppm x 0.5 Å | PLS 2 ppm x 2 ppm x 0.5 Å | 0.673 | 0.609 | 10.5 |
3 | PLS 2 ppm x 2 ppm x 0.5 Å | KNN 10 ppm x 10 ppm x 0.5 Å | 0.658 | 0.603 | 9.1 |
4 | KNN 2 ppm x 2 ppm x 0.5 Å | KNN 10 ppm x 10 ppm x 0.5 Å | 0.654 | 0.614 | 6.5 |
5 | PLS 2 ppm x 2 ppm x 0.5 Å | KNN 2 ppm x 2 ppm x 0.5 Å | 0.640 | 0.612 | 4.6 |
6 | PLS 10 ppm x 10 ppm x 0.5 Å | KNN 10 ppm x 10 ppm x 0.5 Å | 0.633 | 0.611 | 3.6 |