Table 2.
Correlation matrix indicating intercorrelation among descriptors used in MLR QSAR model.
| pFAR | RDF_Pi Chg_86 | RDF_SigChg_76 | 3DACorr_TotChg_9 | RDF_LpEN _54 | 3DACorr_PiChg_9 | RDF_SigChg_57 |
|---|---|---|---|---|---|---|
| RDF_Pi Chg_86 | 1 | |||||
| RDF_SigChg_76 | 0.288 | 1 | ||||
| 3DACorr_TotChg_9 | 0.572 | 0.377 | 1 | |||
| RDF_Lp EN_54 | 0.529 | −0.035 | 0.448 | 1 | ||
| 3DACorr_PiChg_9 | −0.745 | −0.315 | −0.299 | −0.290 | 1 | |
| RDF_SigChg_57 | 0.444 | 0.629 | 0.287 | −0.033 | −0.477 | 1 |
RDF_PiChg_86 is the radial distribution functions weighted by π charges, where r is in the range of 8.5–8.6 Å.
RDF_SigChg_76 is the radial distribution functions weighted by σ atom charges, where r is in the range of 7.5–7.6 Å.
3DACorr_TotChg_9 is the 3D autocorrelation weighted by total atom charges (sum of σ, π charges), where d is in the range of 9–10 Å.
RDF_LpEN_54 is the radial distribution functions weighted by lone pair electronegativities, where r is in the range of 5.3–5.4 Å.
3DACorr_PiChg_9 is the 3D autocorrelation weighted by π atom charges, where d is in the range of 9–10 Å.
RDF_SigChg_57 is the radial distribution function weighted by σ charge, where r is in the range of 5.6–5.7 Å.