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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
639 ligands default: one best pose per compound ★ Native available
T. brucei TR · T20
T. brucei PDB 9IFH
Protein: Trypanothione reductase
Binding site: Z-site (fragment hotspot)
# Compound Alt poses Score ▲ Final rank Inter norm H-bonds Contacts Jaccard Contact recall HB recall HB role recall Assessment ↕ GDS
1 Z2791720087
T20
 0 -23.789 3.4527 -0.6318 9 11 0.46 0.75 0.50 1.00 Weak —
2 OHD_Leishmania_339
T20
 0 -20.168 4.2339 -0.5411 8 10 0.64 0.88 0.00 0.00 Reject —
3 KB_Leish_76
T20
 0 -17.764 3.7074 -0.7460 6 8 0.45 0.62 0.00 0.00 Weak —
4 ulfkktlib_3745
T20
 0 -17.936 4.4436 -0.5008 8 13 0.40 0.75 0.00 0.00 Reject —
5 Z49638306
T20
 0 -25.376 4.8004 -0.7566 10 12 0.43 0.75 0.50 1.00 Weak —

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