Table 3.
Statistical parameters and descriptor definitions of the regression model (equation SA-1). Cross-validation standard error: cvSE; external-validation standard error: predSE; cross-validated Zscore: Zscore_cv; cross-validated alpha: alpha_cv.
| Statistical Parameter | Value | Statistical Parameter | Value | Statistical Parameter | Value |
|---|---|---|---|---|---|
| Train/Test (n) | 18/4 | Q2F1 | 0.72 | cvSE | 0.97 |
| Descriptors (k) | 4 | Q2F2 | 0.70 | predSE | 0.68 |
| R2 | 0.80 | Q2F3 | 0.69 | Zscore | 3.99 |
| Q2 (LOO*) | 0.55 | r2m | 0.39 | Zscore_cv | 2.42 |
| pred R2 | 0.72 | alpha | 0.00 | ||
| SEE | 0.65 | r2m (LOO*) | 0.48 | alpha_cv | 0.01 |
| Descriptor | Definition | ||||
| aasC_Cnt | Count of atom-type E-State::C:- | ||||
| aOm_Cnt | Count of atom-type E-State::O- | ||||
| ssNH_Sum | Sum of atom-type E-State: -NH- | ||||
| BTZ indicator | A binary variable either 0 or 1 to indicate the absence or presence of a benzothiazole scaffold in a given molecule | ||||
Note: (LOO*) is a particular parameter only applied to the initial training set (18 compounds).