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 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 T09T10T11T17T18T22
Z56821783 0.898 0.842 2 0.90 0.79
Z56821783 0.887 0.835 2 0.89 0.78
Z56821783 0.826 0.826 1 0.83
Z56821783 0.777 0.777 1 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
Z56821783 T11
native IFP available
 T11
selection_import_t11
 0.898 1.000 0.708 native_similarity final_rank_score -19.2027 -1.04916 16 3 Pose
Z56821783 T10
native IFP available
 T10
selection_import_t10
 0.887 1.000 0.676 native_similarity final_rank_score -25.2337 -1.2153 15 9 Pose
Z56821783 T22
native IFP available
 T22
selection_import_t22
 0.826 1.000 0.504 native_similarity final_rank_score -34.6219 -1.5903 18 11 Pose
Z56821783 T18
native IFP available
 T18
selection_import_t18
 0.786 1.000 0.388 native_similarity final_rank_score -21.4334 -0.907914 16 7 Pose
Z56821783 T17
native IFP available
 T17
selection_import_t17
 0.784 1.000 0.382 native_similarity final_rank_score -20.0076 -1.00865 20 8 Pose
Z56821783 T09
native IFP available
 T09
selection_import_t09
 0.777 1.000 0.363 native_similarity final_rank_score -29.3441 -1.34283 16 6 Pose