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 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 T02T08T13T14T18T21
Z56775559 0.868 0.847 3 0.82 0.87 0.86
Z56775559 0.833 0.833 1 0.83
Z56775559 0.816 0.805 2 0.79 0.82

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
Z56775559 T08
native IFP available
 T08
selection_import_t08
 0.868 1.000 0.623 native_similarity final_rank_score -31.3201 -0.775909 17 6 Pose
Z56775559 T21
native IFP available
 T21
selection_import_t21
 0.856 1.000 0.590 native_similarity final_rank_score -25.3379 -0.545542 19 11 Pose
Z56775559 T14
native IFP available
 T14
selection_import_t14
 0.833 1.000 0.524 native_similarity final_rank_score -18.0752 -0.50108 16 11 Pose
Z56775559 T02
native IFP available
 T02
selection_import_t02
 0.816 1.000 0.475 native_similarity final_rank_score -23.8689 -0.576952 21 3 Pose
Z56775559 T18
native IFP available
 T18
selection_import_t18
 0.816 1.000 0.474 native_similarity final_rank_score -24.179 -0.479909 18 3 Pose
Z56775559 T13
native IFP available
 T13
selection_import_t13
 0.794 1.000 0.411 native_similarity final_rank_score -19.8214 -0.694753 21 8 Pose