Parameters | COMFA | COMSIA (SEHAD) |
---|
q
2
| 0.574 | 0.646 |
NOC | 3 | 6 |
SEP | 0.721 | 0.703 |
r
2
| 0.924 | 0.971 |
SEE | 0.305 | 0.202 |
F value | 97.079 | 116.467 |
LFO | 0.565 | 0.661 |
r
2
pred
| 0.639 | 0.791 |
BS r
2
| 0.937 | 0.983 |
BS SD | 0.026 | 0.012 |
Q
2
| 0.465 | 0.494 |
rm
2
| 0.786 | 0.801 |
Delta rm
2
| 0.182 | 0.045 |
CCC | 0.797 | 0.909 |
Influence of different fields (%) |
 S | 43.9 | 10.3 |
 E | 56.1 | 26.4 |
 H | - | 20.2 |
 A | - | 18.0 |
 D | - | 25.1 |
-
q
2 cross-validated correlation coefficient, NOC optimum number of components, SEP standard error of prediction, r
2 non-validated correlation coefficient, SEE standard error of estimation, F value F-test value, r
2
pred
predictive r
2,
LOF leave out five, BS-r
2 bootstrapping r
2 mean, BS-SD bootstrapping standard deviation; Q
2: Progressive scrambling; Average rm
2 for the dataset; Delta rm
2 for the dataset, CCC concordance correlation coefficient, S steric, E electrostatic, H Hydrophobic, A acceptor, D donor