Table 5.
The coefficients of the 9-descriptor LASSO regression model.
| # | Descriptor | Value (Lower; Upper Bounds) a |
|---|---|---|
| 1 | MolLogP | 0.00 |
| 2 | TPSA | −0.50 (−0.95; −0.03) |
| 3 | NOCount | 0.49 (0.00; 0.98) |
| 4 | NumHAcceptors | −0.14 (−0.47; 0.00) |
| 5 | NumHeteroatoms | 0.00 |
| 6 | FractionCSP3 | −0.27 (−0.60; 0.00) |
| 7 | Chi3v | 0.0013 (0.00; 0.49) |
| 8 | Kappa1 | 0.00 |
| 9 | BertzCT | −0.14 (−0.45; 0.00) |
| 10 | NumAliphaticRings | −0.52 (−0.95; −0.30) |
| 11 | MolWt | 0.32 (0.00; 0.86) |
| 12 | NumChiralCenters | 0.69 (0.49; 0.86) |
a Confidence intervals at the 95% level obtained using the bootstrap method.