Table 3. Calculated (ΔGbindCalc) and observed (ΔGbindObs) free energies of binding, and corresponding residuals (ΔGbindObs—ΔGbindCalc) for the training-set compounds (kJ mol-1).
| ID | Compound | ΔGbindObs | ΔGbindCalc | Residual |
|---|---|---|---|---|
| 1 | Mefenamic Acid | -29.7 | -34.0 | 4.3 |
| 2 | Tacrine | -32.2 | -29.4 | -2.8 |
| 4 | Nifedipine | -31.9 | -29.0 | -2.9 |
| 6 | Phenacetin | -27.9 | -23.6 | -4.3 |
| 7 | α-naphthoflavon | -42.6 | -41.3 | -1.3 |
| 13 | HET-0016 | -36.1 | -36.4 | 0.3 |
| 16 | Niflumic acid | -30.2 | -33.1 | 2.9 |
| 23 | Mexiletine | -34.8 | -27.0 | -7.8 |
| 25 | Propranolol | -32.9 | -31.8 | -1.1 |
| 27 | Naphthalene | -19.8 | -17.6 | -2.3 |
| 28 | 1-Methylnaphthalene | -24.5 | -22.3 | -2.1 |
| 30 | 2-Methylnaphthalene | -24.2 | -20.9 | -3.3 |
| 32 | 2-Fluoronaphthalene | -26.5 | -20.9 | -5.6 |
| 35 | 1,3-Dimethylnaphthalene | -31.0 | -25.1 | -5.9 |
| 36 | 1,4-Dimethylnaphthalene | -33.0 | -25.7 | -7.4 |
| 38 | 1,5Dichloronaphthalene | -29.6 | -26.9 | -2.7 |
| 42 | 2,6-Dimethylnaphthalen | -26.3 | -24.4 | -1.9 |
| 50 | ε-Caprolactone | -9.7 | -16.3 | 6.6 |
| 51 | γ-Valerolactone | -12.2 | -15.8 | 3.6 |
| 52 | γ-Caprolactone | -13.2 | -17.2 | 4.0 |
| 53 | γ-Heptalactone | -15.2 | -20.2 | 5.0 |
| 54 | γ-Nonanoic-lactone | -21.9 | -25.4 | 3.6 |
| 55 | γ-Decanolactone | -22.6 | -25.9 | 3.3 |
| 56 | γ-Undecanolactone | -25.5 | -29.9 | 4.4 |
| 58 | δ-decanolactone | -22.6 | -26.3 | 3.6 |
| 60 | 2-Coumarone | -22.3 | -21.2 | -1.1 |
| 61 | 2-Indanone | -25.3 | -18.4 | -6.8 |
| 62 | 2,3-Dihydrobenzofuran | -18.5 | -18.1 | -0.4 |
| 64 | 2-Benzoxalinone | -21.4 | -22.2 | 0.8 |
| 65 | Biphenyl | -23.5 | -23.0 | -0.5 |
| 67 | 4-Chlorobiphenyl | -26.5 | -26.6 | 0.1 |
| 68 | Butylcyclohexane | -26.2 | -28.4 | 2.2 |
| 70 | γ-Phenyl-γ-butyrolactone | -16.9 | -22.6 | 5.7 |
| 72 | 2-(p-tolyl)ethylamine | -15.2 | -19.6 | 4.4 |
| 73 | Cotinine | -14.7 | -22.4 | 7.7 |