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 T09T10T13T14T18T21
Z46033738 0.918 0.859 3 0.92 0.77 0.89
Z46033738 0.833 0.795 3 0.78 0.83 0.77

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
Z46033738 T10
native IFP available
 T10
selection_import_t10
 0.918 1.000 0.765 native_similarity final_rank_score -16.8875 -1.08716 17 8 Pose
Z46033738 T21
native IFP available
 T21
selection_import_t21
 0.892 1.000 0.691 native_similarity final_rank_score -26.1311 -1.09518 15 6 Pose
Z46033738 T13
native IFP available
 T13
selection_import_t13
 0.833 1.000 0.522 native_similarity final_rank_score -31.3339 -1.33095 21 9 Pose
Z46033738 T09
native IFP available
 T09
selection_import_t09
 0.780 1.000 0.371 native_similarity final_rank_score -25.9726 -1.20569 15 6 Pose
Z46033738 T18
native IFP available
 T18
selection_import_t18
 0.774 1.000 0.353 native_similarity final_rank_score -18.8921 -0.960011 14 4 Pose
Z46033738 T14
native IFP available
 T14
selection_import_t14
 0.767 1.000 0.333 native_similarity final_rank_score -21.6358 -1.07242 13 5 Pose