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
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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 T05T06T08T09T14T18
Z50086561 0.828 0.801 4 0.81 0.80 0.83 0.76
Z50086561 0.788 0.781 2 0.79 0.77

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
Z50086561 T14
native IFP available
 T14
selection_import_t14
 0.828 1.000 0.508 native_similarity final_rank_score -22.8924 -0.976968 12 6 Pose
Z50086561 T05
native IFP available
 T05
selection_import_t05
 0.811 1.000 0.461 native_similarity final_rank_score -29.6766 -1.29427 11 9 Pose
Z50086561 T08
native IFP available
 T08
selection_import_t08
 0.804 1.000 0.439 native_similarity final_rank_score -32.9767 -1.42493 10 7 Pose
Z50086561 T06
native IFP available
 T06
selection_import_t06
 0.788 1.000 0.394 native_similarity final_rank_score -21.9775 -1.00438 17 1 Pose
Z50086561 T09
native IFP available
 T09
selection_import_t09
 0.774 1.000 0.353 native_similarity final_rank_score -24.413 -1.10444 14 5 Pose
Z50086561 T18
native IFP available
 T18
selection_import_t18
 0.761 1.000 0.317 native_similarity final_rank_score -22.0784 -0.962163 12 4 Pose