Number and statistical analyses of chemical motifs and combinations
| . | Total . | . | Inhibitors (<0.50) . | . | Activators (>1.60) . | . | ||
|---|---|---|---|---|---|---|---|---|
| Classes | Number | Fraction | Predicted | Found | P value | Predicted | Found | P value |
| Carboxyl (all) | 2,298 | 23.36% | 12.6 | 9 | n.s. | 16.8 | 38 | P < 10−6 |
| Amide (all) | 2,021 | 20.54% | 11.1 | 7 | n.s. | 14.8 | 13 | n.s. |
| Biaryl amide (all) | 733 | 7.45% | 4.0 | 0 | P = 0.015 | 5.4 | 17 | P = 1.7 10−5 |
| Sulfonamide (all) | 270 | 2.74% | 1.5 | 1 | n.s. | 2.0 | 1 | n.s. |
| Biaryl sulfonamide (all) | 605 | 6.15% | 3.3 | 0 | n.s. | 4.4 | 7 | n.s. |
| Other | 5,012 | 50.95% | 27.5 | 40 | P = 4 10−4 | 36.7 | 19 | P = 1.9 10−5 |
| All combinations | ||||||||
| Carboxyl (only) | 1,393 | 14.16% | 7.6 | 7 | n.s. | 10.2 | 17 | P = 0.022 |
| Amide (only) | 1,304 | 13.25% | 7.2 | 4 | n.s. | 9.5 | 6 | n.s. |
| Biaryl amide (only) | 452 | 4.59% | 2.5 | 0 | n.s. | 3.3 | 3 | n.s. |
| Sulfonamide (only) | 132 | 1.34% | 0.7 | 0 | n.s. | 1.0 | 0 | n.s. |
| Biaryl sulfonamide (only) | 442 | 4.49% | 2.4 | 0 | n.s. | 3.2 | 4 | n.s. |
| Carboxyl + amide | 579 | 5.88% | 3.2 | 2 | n.s. | 4.2 | 7 | n.s. |
| Carboxyl + biaryl amide | 222 | 2.25% | 1.2 | 1 | n.s. | 1.6 | 12 | P < 10−6 |
| Carboxyl + sulfonamide | 36 | 0.37% | 0.2 | 0 | n.s. | 0.3 | 0 | n.s. |
| Carboxyl + biaryl sulfonamide | 68 | 0.69% | 0.4 | 0 | n.s. | 0.5 | 2 | n.s. |
| Amide + sulfonamide | 95 | 0.97% | 0.5 | 0 | n.s. | 0.7 | 0 | n.s. |
| Amide + biaryl sulfonamide | 43 | 0.44% | 0.2 | 0 | n.s. | 0.3 | 0 | n.s. |
| Sulfonamide + biaryl amide | 7 | 0.07% | 0.0 | 0 | n.s. | 0.1 | 1 | n.s. |
| Biaryl amide + biaryl sulfonamide | 52 | 0.53% | 0.3 | 0 | n.s. | 0.4 | 1 | n.s. |
| Other | 5,012 | 50.95% | 27.5 | 40 | P = 4 10−4 | 36.7 | 19 | P = 1.9 10−5 |
| Total | 9,837 | 100.00% | 54.0 | 54 | 72.0 | 72 | ||
| . | Total . | . | Inhibitors (<0.50) . | . | Activators (>1.60) . | . | ||
|---|---|---|---|---|---|---|---|---|
| Classes | Number | Fraction | Predicted | Found | P value | Predicted | Found | P value |
| Carboxyl (all) | 2,298 | 23.36% | 12.6 | 9 | n.s. | 16.8 | 38 | P < 10−6 |
| Amide (all) | 2,021 | 20.54% | 11.1 | 7 | n.s. | 14.8 | 13 | n.s. |
| Biaryl amide (all) | 733 | 7.45% | 4.0 | 0 | P = 0.015 | 5.4 | 17 | P = 1.7 10−5 |
| Sulfonamide (all) | 270 | 2.74% | 1.5 | 1 | n.s. | 2.0 | 1 | n.s. |
| Biaryl sulfonamide (all) | 605 | 6.15% | 3.3 | 0 | n.s. | 4.4 | 7 | n.s. |
| Other | 5,012 | 50.95% | 27.5 | 40 | P = 4 10−4 | 36.7 | 19 | P = 1.9 10−5 |
| All combinations | ||||||||
| Carboxyl (only) | 1,393 | 14.16% | 7.6 | 7 | n.s. | 10.2 | 17 | P = 0.022 |
| Amide (only) | 1,304 | 13.25% | 7.2 | 4 | n.s. | 9.5 | 6 | n.s. |
| Biaryl amide (only) | 452 | 4.59% | 2.5 | 0 | n.s. | 3.3 | 3 | n.s. |
| Sulfonamide (only) | 132 | 1.34% | 0.7 | 0 | n.s. | 1.0 | 0 | n.s. |
| Biaryl sulfonamide (only) | 442 | 4.49% | 2.4 | 0 | n.s. | 3.2 | 4 | n.s. |
| Carboxyl + amide | 579 | 5.88% | 3.2 | 2 | n.s. | 4.2 | 7 | n.s. |
| Carboxyl + biaryl amide | 222 | 2.25% | 1.2 | 1 | n.s. | 1.6 | 12 | P < 10−6 |
| Carboxyl + sulfonamide | 36 | 0.37% | 0.2 | 0 | n.s. | 0.3 | 0 | n.s. |
| Carboxyl + biaryl sulfonamide | 68 | 0.69% | 0.4 | 0 | n.s. | 0.5 | 2 | n.s. |
| Amide + sulfonamide | 95 | 0.97% | 0.5 | 0 | n.s. | 0.7 | 0 | n.s. |
| Amide + biaryl sulfonamide | 43 | 0.44% | 0.2 | 0 | n.s. | 0.3 | 0 | n.s. |
| Sulfonamide + biaryl amide | 7 | 0.07% | 0.0 | 0 | n.s. | 0.1 | 1 | n.s. |
| Biaryl amide + biaryl sulfonamide | 52 | 0.53% | 0.3 | 0 | n.s. | 0.4 | 1 | n.s. |
| Other | 5,012 | 50.95% | 27.5 | 40 | P = 4 10−4 | 36.7 | 19 | P = 1.9 10−5 |
| Total | 9,837 | 100.00% | 54.0 | 54 | 72.0 | 72 | ||
Number is the number of specific motifs or combinations among all studied compounds. The fraction is number/9,837. Predicted inhibitors is Fraction * 54 (total number of clear inhibitors). The predicted activators are Fraction * 72 (total number of clear activators). Found inhibitors/activators are from the experimental data. P value is the probability that the found value is different from the predicted value (see Materials and methods for calculations). Bold values denote that the found value is larger than the predicted value. Italic values denote that the found value is smaller than the predicted value.