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 T05T06T09T10T11T22
Z19455379 0.892 0.868 3 0.86 0.89 0.85
Z19455379 0.843 0.814 3 0.84 0.78 0.82

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
Z19455379 T10
native IFP available
 T10
selection_import_t10
 0.892 1.000 0.691 native_similarity final_rank_score -26.2923 -1.19654 14 15 Pose
Z19455379 T06
native IFP available
 T06
selection_import_t06
 0.862 1.000 0.607 native_similarity final_rank_score -20.2213 -1.01234 18 5 Pose
Z19455379 T22
native IFP available
 T22
selection_import_t22
 0.849 1.000 0.569 native_similarity final_rank_score -26.8389 -1.30243 18 11 Pose
Z19455379 T05
native IFP available
 T05
selection_import_t05
 0.843 1.000 0.552 native_similarity final_rank_score -27.9472 -1.27194 13 9 Pose
Z19455379 T11
native IFP available
 T11
selection_import_t11
 0.816 1.000 0.474 native_similarity final_rank_score -20.9576 -0.997623 17 7 Pose
Z19455379 T09
native IFP available
 T09
selection_import_t09
 0.784 1.000 0.383 native_similarity final_rank_score -26.3565 -1.16437 15 6 Pose