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 T08T10T15T16T18T20
Z25492290 0.950 0.850 4 0.83 0.95 0.84 0.78
Z25492290 0.777 0.760 2 0.74 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
Z25492290 T10
native IFP available
 T10
selection_import_t10
 0.950 1.000 0.856 native_similarity final_rank_score -24.5292 -0.765245 17 12 Pose
Z25492290 T15
native IFP available
 T15
selection_import_t15
 0.835 1.000 0.530 native_similarity final_rank_score -25.3115 -0.846457 18 3 Pose
Z25492290 T08
native IFP available
 T08
selection_import_t08
 0.829 1.000 0.511 native_similarity final_rank_score -33.4755 -1.06722 17 4 Pose
Z25492290 T20
native IFP available
 T20
selection_import_t20
 0.785 1.000 0.385 native_similarity final_rank_score -19.2858 -0.70609 13 5 Pose
Z25492290 T18
native IFP available
 T18
selection_import_t18
 0.777 1.000 0.362 native_similarity final_rank_score -23.801 -0.802134 13 5 Pose
Z25492290 T16
native IFP available
 T16
selection_import_t16
 0.743 1.000 0.264 native_similarity final_rank_score -20.3365 -0.740956 15 4 Pose