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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 SELECTION
Ligand priority Viewer Experiments Reverse docking
634 ligands default: one best pose per compound ★ Native available
T. brucei TR · T16
T. brucei PDB 6RB5
Protein: Trypanothione reductase
Binding site: Dimer interface (site 2)
# Compound Alt poses Score ▲ Final rank Inter norm H-bonds Contacts Jaccard Contact recall HB recall HB role recall Assessment ↕ GDS
1 OSA_Lib_382
T16
 1
2 total
 -23.210 3.4035 -0.8650 4 14 0.44 0.67 - - Weak —
2 Z55694322
T16
 0 -20.300 1.5903 -0.6953 1 17 0.53 0.83 - - Weak —
3 Z56964630
T16
 0 -21.517 1.7116 -0.9135 2 15 0.35 0.58 - - Weak —
4 Z49559005
T16
 0 -16.820 3.5586 -0.8926 6 15 0.29 0.50 - - Weak —
5 OHD_TB2019_4
T16
 0 -18.288 2.1571 -0.6544 2 12 0.41 0.58 - - Reject —

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