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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4 compounds in matrix 8 best compound-target hits listed 8 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 T01T02T06T07T08T11T15T16
Z56964630 0.881 0.821 2 0.88 0.76
Z56964630 0.881 0.812 3 0.88 0.80 0.76
Z56964630 0.855 0.855 2 0.85 0.85
Z56964630 0.819 0.819 1 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
Z56964630 T01
native IFP available
 T01
selection_import_t01
 0.881 1.000 0.660 native_similarity final_rank_score -27.9377 -1.12804 18 3 Pose
Z56964630 T02
native IFP available
 T02
selection_import_t02
 0.881 1.000 0.660 native_similarity final_rank_score -27.9908 -1.06066 18 1 Pose
Z56964630 T07
native IFP available
 T07
selection_import_t07
 0.855 1.000 0.585 native_similarity final_rank_score -29.9568 -1.43957 18 4 Pose
Z56964630 T08
native IFP available
 T08
selection_import_t08
 0.855 1.000 0.585 native_similarity final_rank_score -27.9477 -1.34771 18 4 Pose
Z56964630 T11
native IFP available
 T11
selection_import_t11
 0.819 1.000 0.483 native_similarity final_rank_score -21.2129 -0.988006 16 2 Pose
Z56964630 T06
native IFP available
 T06
selection_import_t06
 0.798 1.000 0.422 native_similarity final_rank_score -20.2719 -0.942021 14 1 Pose
Z56964630 T16
native IFP available
 T16
selection_import_t16
 0.760 1.000 0.315 native_similarity final_rank_score -21.5168 -0.913473 15 2 Pose
Z56964630 T15
native IFP available
 T15
selection_import_t15
 0.758 1.000 0.309 native_similarity final_rank_score -25.938 -0.984211 13 2 Pose