Table 1. Overlapping binding modes of the hit compounds between the Shh-PL2 and Shh-robotnikinin derived pharmacophore models.
| Scoring functions | Shh-PL2 | Shh-robotnikinin | ||||||
| Hit 1 | Hit 2 | Hit 1 | Hit 2 | |||||
| pose 1 | pose 2* | pose 7 | pose 9 | pose 5* | pose 6 | pose 7* | pose 1* | |
| LigScore1 | 3.35 | 3.52 | 4.67 | 4.61 | 2.7 | 3.08 | 2.82 | 3.07 |
| LigScore2 | 4.38 | 4.18 | 5.12 | 5.01 | 4 | 4.79 | 3.88 | 3.71 |
| -PLP1 | 110.4 | 111.16 | 103.79 | 103.04 | 93.68 | 91.15 | 90.07 | 84.06 |
| -PLP2 | 93.84 | 90.55 | 89.4 | 88.99 | 89.92 | 87.6 | 77.29 | 75.47 |
| Jain | 1.98 | 3.23 | 2.08 | 2.48 | 1.52 | 1.93 | 3.62 | 1.29 |
| -PMF | 191.87 | 162.71 | 162.67 | 168.4 | 165.44 | 160.06 | 112.26 | 115.69 |
| Ludi 1 | 297 | 345 | 402 | 422 | 404 | 378 | 382 | 299 |
| Ludi 2 | 315 | 344 | 350 | 341 | 396 | 366 | 358 | 320 |
| Ludi 3 | 489 | 596 | 535 | 528 | 652 | 550 | 484 | 403 |
| -PMF04 | 153.49 | 141.28 | 131.69 | 135.74 | 132.67 | 135.09 | 104.03 | 102.27 |
| DOCK SCORE | 105.528 | 104.534 | 99.023 | 98.821 | 87.448 | 86.675 | 81.975 | 80.457 |
| Consensus | 11 | 11 | 11 | 11 | 11 | 11 | 11 | 11 |
*
Docking poses were selected based on interactions with the metal ions and key residues of Shh for further binding mode analysis.