FAIRMol

Docking results

Sortable table and score distributions for all docking poses. Select an experiment to filter and compare against the native ligand.

DB Docking_panel_21
Ligand priority Viewer Experiments Reverse docking
5 poses ★ Native available
Trypanothione reductase (TryR / TR) · T17
Trypanosoma brucei PDB 5S9T
Why selected: Genetically and chemically validated antiparasitic target with multiple ligandable pockets beyond the canonical cofactor site.
# Compound Score ▲ Final rank Inter norm H-bonds Contacts Jaccard Contact recall HB recall HB role recall RMSD
1 5S9T
T17
 - - - 5 13 1.00 1.00 1.00 1.00 0.00 Å Open
2 OHD_TbNat_133
T17
 -19.307 3.3492 -0.7863 7 15 0.22 0.38 0.50 0.50 - Open
3 Z56920485
T17
 -22.093 3.8182 -0.8084 4 15 0.17 0.31 0.00 0.00 - Open
4 OHD_TbNat_133
T17
 -16.849 4.7771 -0.6824 5 14 0.17 0.31 0.00 0.00 - Open
5 Z56911531
T17
 -20.843 5.5303 -0.8785 7 15 0.17 0.31 0.00 0.00 - Open

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