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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3 compounds in matrix 7 best compound-target hits listed 7 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 T02T06T08T10T12T20T21
Z49582732 0.917 0.863 4 0.87 0.86 0.92 0.80
Z49582732 0.873 0.836 2 0.80 0.87
Z49582732 0.806 0.806 1 0.81

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
Z49582732 T12
native IFP available
 T12
selection_import_t12
 0.917 1.000 0.763 native_similarity final_rank_score -25.0979 -0.816482 14 11 Pose
Z49582732 T21
native IFP available
 T21
selection_import_t21
 0.873 1.000 0.636 native_similarity final_rank_score -21.4321 -0.760975 17 9 Pose
Z49582732 T08
native IFP available
 T08
selection_import_t08
 0.872 1.000 0.633 native_similarity final_rank_score -28.1464 -0.939239 15 11 Pose
Z49582732 T10
native IFP available
 T10
selection_import_t10
 0.863 1.000 0.610 native_similarity final_rank_score -19.4364 -0.741743 14 15 Pose
Z49582732 T02
native IFP available
 T02
selection_import_t02
 0.806 1.000 0.446 native_similarity final_rank_score -24.7605 -0.780503 18 3 Pose
Z49582732 T20
native IFP available
 T20
selection_import_t20
 0.799 1.000 0.425 native_similarity final_rank_score -16.0134 -0.563275 10 4 Pose
Z49582732 T06
native IFP available
 T06
selection_import_t06
 0.798 1.000 0.424 native_similarity final_rank_score -13.5374 -0.688501 18 1 Pose