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 fairmolExplorer 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 T05T07T09T17T20T22
Z89541367 0.980 0.871 3 0.84 0.98 0.79
Z89541367 0.880 0.842 3 0.86 0.88 0.79

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
Z89541367 T17
native IFP available
 T17
selection_import_t17
 0.980 1.000 0.943 native_similarity final_rank_score -21.5816 -0.849359 14 3 Pose
Z89541367 T07
native IFP available
 T07
selection_import_t07
 0.880 1.000 0.657 native_similarity final_rank_score -28.9646 -1.13727 16 5 Pose
Z89541367 T05
native IFP available
 T05
selection_import_t05
 0.862 1.000 0.605 native_similarity final_rank_score -29.6093 -1.08398 13 6 Pose
Z89541367 T09
native IFP available
 T09
selection_import_t09
 0.845 1.000 0.557 native_similarity final_rank_score -24.7494 -1.01406 18 4 Pose
Z89541367 T22
native IFP available
 T22
selection_import_t22
 0.787 1.000 0.391 native_similarity final_rank_score -28.8458 -1.11115 19 11 Pose
Z89541367 T20
native IFP available
 T20
selection_import_t20
 0.786 1.000 0.388 native_similarity final_rank_score -18.1914 -0.705259 7 5 Pose