FAIRMol

Reverse docking explorer

Search one compound across many targets or scan the strongest compound-target pairs in the active database. The combined reverse-docking score uses a normalized docking-score estimator together with an interaction-fingerprint component.

DB SELECTIONExplorer results are being read from this database.
Compounds Docking experiments Protein structures
Reset
2 compounds in matrix 6 best compound-target hits listed 6 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).

Compounds × targets matrix

Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
Compound Best Mean Targets T05T11T12T13T21T22
Z46095617 0.932 0.874 3 0.83 0.93 0.86
Z46095617 0.871 0.834 3 0.80 0.87 0.83

Best compound-target hits

The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
CompoundTargetExperimentCombinedScore partIFP partIFP modeMetricDock scoreInter normContactsHB
Z46095617 T12
native IFP available
 T12
selection_import_t12
 0.932 1.000 0.806 native_similarity final_rank_score -24.0341 -1.32065 17 9 Pose
Z46095617 T21
native IFP available
 T21
selection_import_t21
 0.871 1.000 0.632 native_similarity final_rank_score -24.7849 -1.24005 15 10 Pose
Z46095617 T13
native IFP available
 T13
selection_import_t13
 0.859 1.000 0.598 native_similarity final_rank_score -24.2543 -1.30316 19 8 Pose
Z46095617 T05
native IFP available
 T05
selection_import_t05
 0.830 1.000 0.514 native_similarity final_rank_score -23.7604 -1.3341 12 12 Pose
Z46095617 T22
native IFP available
 T22
selection_import_t22
 0.826 1.000 0.504 native_similarity final_rank_score -26.5004 -1.45448 18 10 Pose
Z46095617 T11
native IFP available
 T11
selection_import_t11
 0.804 1.000 0.440 native_similarity final_rank_score -24.5943 -1.19578 16 5 Pose