Table 7.
Statistical results of the best Open3DQSAR models derived after VPO and FFD optimization.
| Probe | Field | GS a | PC b | CO c | Z d | SD e | r 2 f | q2LOO g | q2LSO h | r2YS i | q2YS LOO j | q2YS LSO k |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| CR | STE | 1 | 5 | 4 | 0.05 | 0.01 | 0.932 | 0.552 | 0.476 | 0.864 | −0.217 | −0.264 |
| ELE | 1 | 5 | 4 | 0.05 | 0.01 | 0.956 | 0.476 | 0.411 | 0.812 | −0.231 | −0.284 | |
| BOTH | 1 | 5 | 4 | 0.05 | 0.01 | 0.961 | 0.512 | 0.417 | 0.856 | −0.231 | −0.246 | |
| CB | STE | 1 | 4 | 4 | 0.01 | 0.01 | 0.943 | 0.473 | 0.442 | 0.836 | −0.251 | −0.256 |
| ELE | 1 | 4 | 4 | 0.01 | 0.01 | 0.967 | 0.414 | 0.412 | 0.822 | −0.236 | −0.238 | |
| BOTH | 1 | 4 | 4 | 0.01 | 0.01 | 0.934 | 0.486 | 0.446 | 0.821 | −0.245 | −0.217 | |
| NC=O | STE | 1 | 5 | 3 | 0.02 | 0.04 | 0.951 | 0.536 | 0.498 | 0.861 | −0.236 | −0.284 |
| ELE | 1 | 5 | 3 | 0.02 | 0.04 | 0.931 | 0.254 | 0.436 | 0.856 | −0.258 | −0.264 | |
| BOTH | 1 | 5 | 3 | 0.02 | 0.04 | 0.962 | 0.521 | 0.432 | 0.754 | −0.312 | −0.157 | |
| NR | STE | 1 | 4 | 5 | 0.03 | 0.01 | 0.943 | 0.484 | 0.461 | 0.814 | −0.264 | −0.264 |
| ELE | 1 | 4 | 5 | 0.03 | 0.01 | 0.945 | 0.512 | 0.421 | 0.806 | −0.254 | −0.235 | |
| BOTH | 1 | 4 | 5 | 0.03 | 0.01 | 0.952 | 0.504 | 0.412 | 0.825 | −0.147 | −0.135 | |
| O=C | STE | 1 | 3 | 5 | 0.05 | 0.02 | 0.912 | 0.501 | 0.495 | 0.841 | −0.264 | −0.244 |
| ELE | 1 | 3 | 5 | 0.05 | 0.02 | 0.925 | 0.482 | 0.472 | 0.822 | −0.254 | −0.251 | |
| BOTH | 1 | 3 | 5 | 0.05 | 0.02 | 0.976 | 0.498 | 0.426 | 0.734 | −0.137 | −0.146 | |
| OH2 | STE | 1 | 5 | 5 | 0.05 | 0.02 | 0.973 | 0.684 | 0.594 | 0.845 | −0.264 | −0.241 |
| ELE | 1 | 5 | 5 | 0.05 | 0.02 | 0.981 | 0.562 | 0.534 | 0.824 | −0.247 | −0.224 | |
| BOTH | 1 | 5 | 5 | 0.05 | 0.02 | 0.971 | 0.671 | 0.316 | 0.842 | −0.145 | −0.321 |
a Grid spacing (in Å); b Optimal number of principal components/latent variables; c CutOff values ± interval in kcal/mol; d Zeroing values in kcal/mol; e Standard deviation; f Conventional square-correlation coefficient; g Cross-validation correlation coefficient using the leave-one-out method; h Cross-validation correlation coefficient using the leave-some-out (LSO) method with 5 random groups; i Average square correlation coefficient obtained after Y-scrambling process. j Average cross-validation correlation coefficient using the leave-one-out (LOO) method obtained after Y-scrambling process. k Average cross-validation correlation coefficient using the leave-some-out (LSO) method with five random groups obtained after Y-scrambling process.