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.