Table 1 The best linear models computed for 482 R, 482 G and 482 T of BCRP
From: Computational analysis and predictive modeling of polymorph descriptors
Type | The Best Linear Model | ||||
|---|---|---|---|---|---|
482 R | R2=0.9740 | F=56.17 | s2=0.024 | Q2= 0.8561 | (4, RANK) |
| Â | X | DX | t-test | ||
0 | -4.1145e+02 | 1.7878e+01 | 23.0141 | Intercept | |
1 | 1.2538e+01 | 6.6354e-01 | 18.8958 | HOMO-1 energy | |
2 | 2.9607e+02 | 9.1140e+00 | 32.4857 | Max atomic orbital electronic population | |
3 | -1.0329e+01 | 5.3540e-01 | 19.2916 | ESP-Max net atomic charge | |
4 | 1.7837e+03 | 2.4776e+02 | 7.1996 | Avg electroph. react. index for a O atom | |
482 G | R2=0.8455 | F=82.1 | s2=0.0181 | Q2= 0.5986 | (4, RANK) |
| Â | X | DX | t-test | ||
0 | -3.5513e+02 | 1.9119e+01 | 18.5750 | Intercept | |
1 | -1.2124e+03 | 3.4838e+01 | 34.8023 | ESP-Max net atomic charge 2 | |
2. | 0790e+02 | 6.3673e+00 | 32.6508 | Max SIGMA-PI bond order | |
3 | 3.5144e+01 | 1.6146e+00 | 21.7656 | Max 1-electron react. index for a C atom | |
4 | 2.4821e+01 | 4.9829e+00 | 4.9812 | ESP-FPSA-1 Fractional PPSA (PPSA-1/TMSA) | |
[Quantum-Chemical PC] | |||||
482 T | R2=0.8268 | F=71.6 | s2=0.027 | Q2= 0.5617 | (5, RANK) |
| Â | Â | X | DX | t-test | |
| Â | 0 | 2.0718e+02 | 4.8027e+01 | 4.3139 | Intercept |
1 | 5.4190e+01 | 7.7933e+00 | 6.9535 | ESP-Max net atomic charge | |
2 | 6.1209e+01 | 2.6032e+00 | 23.5132 | ESP-Max net atomic charge for a N atom | |
3 | 8.9479e+00 | 6.5221e-01 | 13.7193 | Number of double bonds | |
4 | 2.0862e+00 | 2.3046e-01 | 9.0521 | min(#HA, #HD) [Quantum-Chemical PC] | |
| Â | 5 | 7.9300e-01 | 1.9317e-01 | 4.1053 | Min e-n attraction for a C-C bond |