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 T02T03T04T08T10T18
Z44844875 0.927 0.859 2 0.79 0.93
Z44844875 0.838 0.821 4 0.82 0.79 0.84 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
Z44844875 T10
native IFP available
 T10
selection_import_t10
 0.927 1.000 0.792 native_similarity final_rank_score -29.4084 -0.947211 17 9 Pose
Z44844875 T08
native IFP available
 T08
selection_import_t08
 0.838 1.000 0.537 native_similarity final_rank_score -27.8253 -1.03988 16 7 Pose
Z44844875 T18
native IFP available
 T18
selection_import_t18
 0.831 1.000 0.517 native_similarity final_rank_score -16.3802 -0.661724 19 5 Pose
Z44844875 T02
native IFP available
 T02
selection_import_t02
 0.823 1.000 0.495 native_similarity final_rank_score -22.0679 -0.864439 19 4 Pose
Z44844875 T03
native IFP available
 T03
selection_import_t03
 0.793 1.000 0.408 native_similarity final_rank_score -28.936 -0.93585 15 8 Pose
Z44844875 T04
native IFP available
 T04
selection_import_t04
 0.792 1.000 0.405 native_similarity final_rank_score -15.2253 -0.792247 15 5 Pose