Table 2.
Summary of biological activity, docking scores, binding energy estimation, and shape/electrostatic similarity scores for selected compounds used in this study. (See Table S1 for full list).
| Number | Cluster | NSC Code | FXa Activity Inhibition >50% at 10 μM | FXa Activity Inhibition >50% at 1 μM | ChemGauss4 Score | ΔG Ludi3 (kcal/mol) | Consensus Score | EON ET Combo | EON Rank | ROCS Tanimoto Combo | ROCS Rank |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2 | 3 | 647716 | (+) | (−) | −11.325 | −11.06 | 10 | 0.733 | 34 | 0.541 | 202 |
| 3 | 2 | 635553 | (+) | (−) | −10.852 | −12.26 | 10 | 0.919 | 234 | 0.541 | 202 |
| 5 | 2 | 635393 | (+) | (+) | −10.487 | −11.25 | 9 | 1.095 | 27 | 0.632 | 6 |
| 7 | 1 | 141296 | (+) | (−) | −10.025 | −9.42 | 7 | 1.274 | 34 | 0.686 | 117 |
| 9 | 1 | 634395 | (+) | (−) | −9.972 | −10.12 | 9 | 1.164 | 78 | 0.593 | 1187 |
| 10 | 1 | 351149 | (+) | (−) | −9.830 | −10.65 | 7 | 1.289 | 29 | 0.630 | 500 |
| 12 | 3 | 371867 | (+) | (−) | −9.594 | −12.49 | 6 | 0.700 | 72 | 0.463 | 2404 |
| 9 | 2 | 635550 | (+) | (−) | −8.880 | −12.41 | 7 | 0.895 | 284 | 0.567 | 76 |
| 22 | 2 | 634416 | (+) | (−) | −8.737 | −9.63 | 7 | 1.026 | 77 | 0.485 | 1180 |
| 23 | 2 | 635142 | (+) | (−) | −8.729 | −9.87 | 8 | 0.989 | 112 | 0.481 | 1329 |
| 24 | 2 | 646798 | (+) | (−) | −7.480 | −12.00 | 7 | 0.910 | 250 | 0.504 | 617 |
| - | - | Rivaroxaban | (+) | (+) | −13.715 | −13.21 | 10 | 1.552 | 1 | 0.768 | 7 |