Table 2.
External validation parameters of GA-MLR-based QSAR models selected by MCDM.
| No. | Model No. | Number of Descriptors | Descriptors | R2ext | RMSEext | Q2F1 | Q2F2 | Q2F3 | CCCext | k | k’ |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 21 | 8 | nR06 MATS6p MATS4i JGI4 SpMin7_Bh(i) B01[C-O] F04[C-O] HOMO | 0.5401 (0.7195) |
0.3544 (0.2847) |
0.5147 (0.7041) |
0.5144 (0.7032) |
0.6581 (0.7794) |
0.7023 (0.8062) |
0.9774 (0.9957) |
1.0132 (0.9977) |
| 2 | 27 | 8 | nR06 MATS6p MATS4i JGI4 SpMin7_Bh(i) P_VSA_MR_1 B01[C-O] F04[C-O] | 0.5100 (0.6534) |
0.3709 (0.3080) |
0.4685 (0.6538) |
0.4681 (0.6527) |
0.6255 (0.7418) |
0.7003 (0.7934) |
0.9784 (0.9944) |
1.0110 (0.9994) |
| 3 | 29 | 8 | D/Dtr06 MATS6p MATS4i JGI4 SpMin7_Bh(i) B01[C-O] F04[C-O] HOMO | 0.5153 (0.7175) |
0.3659 (0.2908) |
0.4862 (0.6912) |
0.4823 (0.6902) |
0.6355 (0.7697) |
0.6767 (0.7914) |
0.9742 (0.9933) |
1.0159 (0.9999) |
| 4 | 33 | 7 | MATS6p MATS4i GATS1m JGI4 SpMin7_Bh(i) B01[C-O] F04[C-O] | 0.4632 (0.5963) |
0.3806 (0.3354) |
0.4381 (0.5894) |
0.4399 (0.5881) |
0.6056 (0.6938) |
0.6398 (0.7221) |
0.9787 (0.9946) |
1.0101 (0.9962) |
| 5 | 34 | 7 | Mp MATS6p MATS4i JGI4 SpMin7_Bh(i) B01[C-O] F04[C-O] | 0.4712 (0.6587) |
0.3813 (0.3116) |
0.4381 (0.6455) |
0.4377 (0.6443) |
0.6041 (0.7356) |
0.6508 (0.7622) |
0.9752 (0.9944) |
1.0138 (0.9977) |
| 6 | 36 | 7 | MATS6p MATS4i JGI4 SpMin7_Bh(i) H-046 B01[C-O] F04[C-O] | 0.4726 | 0.3780 | 0.4478 | 0.4474 | 0.6109 | 0.6609 | 0.9804 | 1.0084 |
| 7 | 37 | 7 | ZM1Mad MATS6p MATS4i GGI4 SpMin7_Bh(i) B01[C-O] F04[C-O] | 0.6322 | 0.3295 | 0.5805 | 0.5802 | 0.7044 | 0.7851 | 0.9751 | 1.0171 |
| 8 | 38 | 7 | MATS6p MATS4i JGI4 SpMin5_Bh(s) P_VSA_MR_1 B01[C-O] F04[C-O] | 0.4710 (0.5055) |
0.3786 (0.3721) |
0.4461 (0.4944) |
0.4457 (0.4927) |
0.6097 (0.6229) |
0.6702 (0.6971) |
0.9855 (0.9941) |
1.0030 (0.9946) |