| Model | Model1 | Model2 | Model3 |
|---|---|---|---|
| Test set compounds | n4,n7,n14,n24 | n10, n20, n23, n24 | n4, n9, n12, n24 |
| Q2 | 0.796 | 0.722 | 0.858 |
| R2 | 0.901 | 0.865 | 0.941 |
| R2pred | 0.708 | 0.637 | 0.617 |
| New set compounds and activities | n5=1.74, n13=3.39, n25=2.14 | n5=1.74, n13=3.39, n25=2.14 | n5=1.74, n13=3.39, n25=2.14 |
| Predicted activities for the new set compounds | n5=1.67, n13=3.06, n25=2.47 | n5=1.35, n13=3.00, n25=2.44 | n5=1.37, n13=2.78, n25=3.54 |
| predicted residual sum of squares (PRESS) | 0.226 | 0.401 | 2.480 |
| comment | All of the model descriptors of all compounds have standardized values <3 | All of the model descriptors of all compounds have standardized values <3 | Standardized value of one of the model descriptors for n25 is very high (= 8.63) |