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 T05T06T14T17T19T21
Z56960380 0.915 0.809 3 0.82 0.69 0.91
Z56960380 0.779 0.768 3 0.75 0.77 0.78

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
Z56960380 T21
native IFP available
 T21
selection_import_t21
 0.915 1.000 0.756 native_similarity final_rank_score -21.6519 -0.951541 17 9 Pose
Z56960380 T05
native IFP available
 T05
selection_import_t05
 0.818 1.000 0.479 native_similarity final_rank_score -28.0757 -1.15147 13 4 Pose
Z56960380 T17
native IFP available
 T17
selection_import_t17
 0.779 1.000 0.368 native_similarity final_rank_score -24.2437 -0.911569 15 6 Pose
Z56960380 T14
native IFP available
 T14
selection_import_t14
 0.772 1.000 0.347 native_similarity final_rank_score -25.7627 -0.918108 11 5 Pose
Z56960380 T06
native IFP available
 T06
selection_import_t06
 0.754 1.000 0.297 native_similarity final_rank_score -18.4541 -0.968828 15 0 Pose
Z56960380 T19
native IFP available
 T19
selection_import_t19
 0.695 1.000 0.128 native_similarity final_rank_score -27.4228 -1.20647 18 11 Pose