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 T02T03T04T05T18T19
Z27116094 0.859 0.828 2 0.86 0.80
Z27116094 0.828 0.783 2 0.83 0.74
Z27116094 0.820 0.816 2 0.82 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
Z27116094 T03
native IFP available
 T03
selection_import_t03
 0.859 1.000 0.597 native_similarity final_rank_score -25.5601 -0.879258 20 1 Pose
Z27116094 T05
native IFP available
 T05
selection_import_t05
 0.828 1.000 0.508 native_similarity final_rank_score -30.9418 -0.879338 11 5 Pose
Z27116094 T02
native IFP available
 T02
selection_import_t02
 0.820 1.000 0.485 native_similarity final_rank_score -26.4784 -0.770178 20 2 Pose
Z27116094 T18
native IFP available
 T18
selection_import_t18
 0.813 1.000 0.466 native_similarity final_rank_score -22.7528 -0.654511 14 4 Pose
Z27116094 T04
native IFP available
 T04
selection_import_t04
 0.796 1.000 0.418 native_similarity final_rank_score -27.4796 -0.774494 11 1 Pose
Z27116094 T19
native IFP available
 T19
selection_import_t19
 0.738 1.000 0.253 native_similarity final_rank_score -30.0965 -0.941293 23 7 Pose