Table 4 List of promoters for the increase and decrease of logH50, along with their correlation weights in runs 1–4, the frequency of each attribute in each set, and examples of interpretative attributes.
Split no. | SAk | CWs run 1 | CWs run 2 | CWs run 3 | N1AT | N2PT | N3Cal | Defect | Comments |
|---|---|---|---|---|---|---|---|---|---|
Increasing descriptors | |||||||||
1 | (F.Cl).Y.Y. | 7.598 | 6.060 | 10.894 | 105 | 110 | 101 | 0 | Presence of fluorine with chlorine |
2 | 4.185 | 7.722 | 10.343 | 111 | 104 | 100 | 0 | ||
3 | 7.341 | 7.850 | 6.977 | 110 | 105 | 98 | 0 | ||
4 | 6.925 | 7.650 | 5.404 | 107 | 106 | 100 | 0 | ||
1 | NOSP11000000 | 9.985 | 10.172 | 8.009 | 105 | 110 | 101 | 0 | |
2 | 0.726 | 1.971 | 2.108 | 111 | 104 | 99 | 0.0001 | presence of nitrogen, oxygen, and absence of sulfur, and phosphorus | |
3 | 10.971 | 12.912 | 11.083 | 110 | 104 | 98 | 0.0001 | ||
4 | 2.776 | 0.340 | 0.009 | 107 | 106 | 99 | 0.0001 | ||
1 | [xyzyx0]…. | 1.102 | 1.550 | 2.647 | 66 | 65 | 53 | 0.0011 | |
2 | 1.137 | 1.745 | 1.806 | 58 | 58 | 64 | 0.0013 | The absence of symmetry xyzyx | |
3 | 1.108 | 1.098 | 0.393 | 68 | 53 | 53 | 0.0013 | ||
4 | 2.029 | 1.558 | 1.810 | 57 | 59 | 57 | 0.0004 | ||
1 | c…1……. | 0.184 | 1.104 | 1.257 | 55 | 53 | 54 | 0.0007 | Presence of aromatic carbon with or without branching |
2 | c…c…(… | 1.325 | 1.441 | 1.194 | 50 | 39 | 34 | 0.0018 | |
3 | c………. | 0.740 | 0.823 | 0.187 | 58 | 61 | 50 | 0.0008 | |
3 | 1…c…(… | 0.927 | 0.666 | 1.066 | 51 | 53 | 44 | 0.0008 | |
4 | c…(……. | 0.717 | 0.857 | 0.285 | 56 | 55 | 57 | 0.0006 | |
Decreasing descriptors | |||||||||
1 | =…(……. | -0.123 | -0.198 | -0.031 | 105 | 110 | 101 | 0 | Presence of double bond with branching |
2 | -0.009 | -0.357 | -0.211 | 111 | 104 | 99 | 0.0001 | ||
3 | -0.945 | -0.215 | -0.473 | 110 | 104 | 98 | 0.0001 | ||
1 | =………. | -0.211 | -0.412 | -0.624 | 105 | 110 | 101 | 0 | Presence of double bond |
2 | -0.011 | -0.061 | -0.542 | 111 | 104 | 99 | 0.0001 | ||
4 | -0.095 | -0.463 | -0.562 | 107 | 106 | 99 | 0.0001 | ||
1 | =…O…(… | -0.572 | -0.164 | -0.108 | 105 | 109 | 101 | 0.0001 | Presence of double bond and oxygen with branching |
2 | -0.182 | -0.324 | -0.538 | 110 | 104 | 99 | 0.0001 | ||
2 | O…=…(… | -0.400 | -0.353 | -0.622 | 110 | 104 | 99 | 0.0001 | Presence of oxygen and double bond with branching |
4 | -0.234 | -0.268 | -0.215 | 107 | 106 | 98 | 0.0001 | ||
2 | O…=……. | -0.391 | -0.029 | -0.616 | 110 | 104 | 99 | 0.0001 | Presence of oxygen with double bond |
3 | -0.125 | -0.494 | -0.515 | 110 | 103 | 98 | 0.0001 | ||
4 | -0.386 | -0.531 | -0.419 | 107 | 106 | 98 | 0.0001 | ||
1 | NNC-O…101. | -0.676 | -0.197 | -0.309 | 105 | 110 | 101 | 0 | The Nearest Neighbor Codes for Oxygen (NNC-O) equal to 101 |
2 | -0.713 | -0.322 | -0.966 | 111 | 104 | 100 | 0 | ||
3 | -0.510 | -0.736 | -0.178 | 110 | 105 | 98 | 0 | ||
4 | -0.466 | -0.318 | -0.470 | 107 | 106 | 100 | 0 | ||
1 | PT2-O…2… | -0.403 | -0.275 | -0.763 | 105 | 110 | 101 | 0 | The presence of the path of length 2 equal to 2 for oxygen atom |
2 | -0.498 | -0.244 | -0.365 | 111 | 104 | 100 | 0 | ||
3 | -0.445 | -0.179 | -0.368 | 110 | 105 | 98 | 0 | ||
4 | -0.253 | -0.149 | -0.325 | 107 | 106 | 100 | 0 | ||
