Table 1.
Rigid Alignment | Flexible Alignment | |||||||
---|---|---|---|---|---|---|---|---|
CoMFA CoMSIA | CoMFA CoMSIA | |||||||
LA | LD | LA | LD | LA | LD | LA | LD | |
Q2 | 0.23 | 0.25 | 0.47 | 0.59 | 0.16 | 0.60 | 0.07 | 0.22 |
SEE | 0.45 | 0.41 | 0.25 | 0.18 | 0.24 | 0.33 | 0.16 | 0.14 |
R2 | 0.68 | 0.77 | 0.91 | 0.96 | 0.91 | 0.85 | 0.96 | 0.97 |
F | 29.1 | 44.5 | 61.4 | 137 | 131 | 78.0 | 159 | 229 |
SEEbs | 0.35 | 0.37 | 0.21 | 0.16 | 0.21 | 0.26 | 0.12 | 0.12 |
R2bs | 0.80 | 0.82 | 0.94 | 0.97 | 0.93 | 0.90 | 0.98 | 0.98 |