From: Exploring the binding of BACE-1 inhibitors using comparative binding energy analysis (COMBINE)
 |  | Data set 1b | Data set 2b | ||||||
---|---|---|---|---|---|---|---|---|---|
Electrostatic Modelsc | No. of PCs | r2 | SDEC | q2 | SDEP | r2 | SDEC | q2 | SDEP |
1 | 1 | 0.709 | 0.78 | 0.653 | 0.948 | 0.588 | 0.929 | 0.51 | 1.153 |
 | 2 | 0.82 | 0.614 | 0.713 | 0.914 | 0.793 | 0.659 | 0.701 | 0.816 |
 | 3 | 0.871 | 0.521 | 0.74 | 1.131 | 0.891 | 0.477 | 0.703 | 1.074 |
 | 4 | 0.917 | 0.417 | 0.713 | 0.989 | 0.91 | 0.435 | 0.761 | 1.096 |
 | 5 | 0.944 | 0.344 | 0.691 | 1.00 | 0.923 | 0.402 | 0.775 | 0.98 |
2 | 1 | 0.252 | 1.336 | 0.149 | 1.609 | 0.295 | 1.215 | 0.106 | 1.571 |
 | 2 | 0.718 | 0.994 | 0.528 | 1.116 | 0.78 | 0.679 | 0.704 | 0.913 |
 | 3 | 0.856 | 0.848 | 0.657 | 0.931 | 0.824 | 0.607 | 0.719 | 0.785 |
 | 4 | 0.898 | 0.805 | 0.691 | 1.097 | 0.896 | 0.466 | 0.747 | 1.06 |
 | 5 | 0.921 | 0.824 | 0.677 | 1.131 | 0.92 | 0.41 | 0.786 | 0.988 |
3 | 1 | 0.212 | 1.37 | 0.105 | 1.623 | 0.26 | 1.245 | 0.045 | 1.621 |
 | 2 | 0.773 | 0.845 | 0.66 | 0.85 | 0.79 | 0.663 | 0.725 | 0.949 |
 | 3 | 0.864 | 0.819 | 0.68 | 1.088 | 0.819 | 0.617 | 0.731 | 0.796 |
 | 4 | 0.922 | 0.889 | 0.623 | 1.007 | 0.897 | 0.465 | 0.728 | 0.728 |
 | 5 | 0.956 | 1.002 | 0.521 | 0.87 | 0.916 | 0.419 | 0.772 | 0.816 |