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Docking results

Sortable table and score distributions for docking results. The default view collapses poses to one best pose per ligand so decisions start from compounds, not pose duplicates.

DB fairmol
Ligand priority Viewer Experiments Reverse docking
596 ligands default: one best pose per compound ★ Native available
T. brucei TR · T17
T. brucei PDB 5S9T
Protein: Trypanothione reductase
Binding site: Doorstop site
# Compound Alt poses Score ▲ Final rank Inter norm H-bonds Contacts Jaccard Contact recall HB recall HB role recall Assessment ↕ GDS
1 OHD_MAC_57
T17
 0 -21.417 3.9900 -0.6767 5 19 0.35 0.67 0.00 0.00 Weak —
2 Z52584496
T17
 0 -21.892 1.4671 -0.8810 5 17 0.38 0.67 0.00 0.00 Reject —
3 KB_HAT_187
T17
 0 -19.122 1.8706 -0.8247 4 22 0.36 0.75 0.00 0.00 Weak —
4 NMT-TY0972
T17
 0 -19.141 4.8686 -0.7445 11 17 0.38 0.67 0.00 0.00 Reject —
5 OHD_MAC_49
T17
 0 -23.056 4.7309 -0.7786 9 17 0.26 0.50 0.00 0.00 Reject —

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