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 T07T08T14T15T19T20
Z56773904 0.822 0.792 3 0.82 0.74 0.81
Z56773904 0.810 0.771 3 0.81 0.71 0.79

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
Z56773904 T07
native IFP available
 T07
selection_import_t07
 0.822 1.000 0.491 native_similarity final_rank_score -29.3828 -1.24885 17 2 Pose
Z56773904 T15
native IFP available
 T15
selection_import_t15
 0.813 1.000 0.466 native_similarity final_rank_score -22.3138 -0.936781 14 5 Pose
Z56773904 T08
native IFP available
 T08
selection_import_t08
 0.810 1.000 0.458 native_similarity final_rank_score -28.3332 -1.28369 16 2 Pose
Z56773904 T20
native IFP available
 T20
selection_import_t20
 0.793 1.000 0.410 native_similarity final_rank_score -17.3873 -0.851298 6 5 Pose
Z56773904 T14
native IFP available
 T14
selection_import_t14
 0.741 1.000 0.260 native_similarity final_rank_score -20.6105 -0.893251 11 5 Pose
Z56773904 T19
native IFP available
 T19
selection_import_t19
 0.711 1.000 0.173 native_similarity final_rank_score -26.7995 -1.36587 19 4 Pose