Molecular Docking
COMPUTATIONALPharmacophore-based docking score prediction for SMA drug candidates against SMN2 target binding pockets. Scores compounds by shape complementarity, H-bond potential, hydrophobic match, electrostatic alignment, and strain penalty.
▶How does docking scoring work?
Docking scores predict how well a small molecule fits into a protein binding pocket. Higher composite scores indicate better predicted binding. Binding class: strong (composite ≥ 0.7, high-confidence), moderate (0.4–0.7, worth investigating), weak(< 0.4).
Sub-scores. Shape — geometric fit. H-Bond— donor/acceptor complementarity. Hydrophobic — contact area. Electrostatic — charge complementarity. Strain— penalty for unfavorable ligand conformation (lower is better). Benchmark: riluzole scores +0.082 against its best target.
Top Predicted Binders
| # | Compound | Target | Affinity (kcal/mol) | Shape | H-Bond | Hydrophobic | Score | Class | 3D |
|---|---|---|---|---|---|---|---|---|---|
| 1 | CHEMBL305177 | IDH1 | -12 | 1.00 | 0.70 | 1.00 | 1.00 | strong | |
| 2 | CHEMBL369258 | IDH1 | -11.6 | 1.00 | 0.40 | 0.93 | 0.96 | strong | |
| 3 | CHEMBL170760 | IDH1 | -11.6 | 1.00 | 0.40 | 0.87 | 0.94 | strong | |
| 4 | CHEMBL171765 | IDH1 | -11.3 | 1.00 | 0.60 | 0.51 | 0.91 | strong | |
| 5 | CHEMBL38735 | IDH1 | -11.1 | 1.00 | 0.60 | 0.43 | 0.89 | strong | |
| 6 | CHEMBL35364 | IDH1 | -10.9 | 0.98 | 0.90 | 1.00 | 0.87 | strong | |
| 7 | CHEMBL410215 | IDH1 | -10.3 | 1.00 | 0.80 | 0.62 | 0.78 | strong | |
| 8 | CHEMBL344018 | IDH1 | -9.8 | 1.00 | 0.80 | 0.35 | 0.73 | strong | |
| 9 | CHEMBL250213 | IDH1 | -9.4 | 1.00 | 0.80 | 0.05 | 0.67 | moderate |