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 T09T10T13T16T18T21
Z56774554 0.880 0.842 2 0.80 0.88
Z56774554 0.826 0.812 3 0.79 0.82 0.83
Z56774554 0.811 0.811 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
Z56774554 T21
native IFP available
 T21
selection_import_t21
 0.880 1.000 0.656 native_similarity final_rank_score -24.9523 -0.845875 18 6 Pose
Z56774554 T13
native IFP available
 T13
selection_import_t13
 0.826 1.000 0.502 native_similarity final_rank_score -27.1677 -0.897318 14 6 Pose
Z56774554 T10
native IFP available
 T10
selection_import_t10
 0.824 1.000 0.496 native_similarity final_rank_score -22.3383 -0.789373 14 8 Pose
Z56774554 T16
native IFP available
 T16
selection_import_t16
 0.811 1.000 0.461 native_similarity final_rank_score -20.7474 -0.761949 17 5 Pose
Z56774554 T18
native IFP available
 T18
selection_import_t18
 0.804 1.000 0.441 native_similarity final_rank_score -20.7164 -0.697455 16 6 Pose
Z56774554 T09
native IFP available
 T09
selection_import_t09
 0.788 1.000 0.394 native_similarity final_rank_score -28.2544 -0.947549 17 2 Pose