Table 1. Docking existing and potential InhA inhibitors into InhA and COMT.
| InhA inhibitor | IC50 to InhA (nM) | Docking score with InhA | Docking score with COMT |
| Pyrrolidine carboxamide s3 | >100,000 [20] | −5.14+/−1.33 | −6.10 |
| 468 | 23,120 [20] | −6.57+/−1.27 | −4.42 |
| 566 | 10,660 [20] | −6.24+/−0.92 | −3.96 |
| Triclosan | 1,000 [21] | −6.34+/−0.68 | −4.05 |
| 744 | 970 [20] | −6.07+/−1.28 | −5.47 |
| 665 | 890 [20] | −5.18+/−0.72 | −4.20 |
| 641 | 390 [20] | −6.00+/−1.51 | −5.92 |
| GEQ | 200 [19] | −6.29+/−1.61 | −4.45 |
| 5PP | 17 [21] | −5.99+/−0.48 | −3.90 |
| 8PP | 5 [21] | −6.51+/−0.95 | −4.04 |
| Entacapone | >80,000 | −4.91+/−0.97 | −4.49 |
| Tolcapone | - | −5.85+/−0.74 | −4.68 |
The results of the eHiTs docking studies are shown. The mean and standard deviation of the docking scores of each molecule with nine different InhAs are given, and docking scores with COMT are included as a comparison. The same docking studies using Surflex showed strong agreement (see Table S4).