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 T02T14T16T19T20T22
Z56808903 0.853 0.791 5 0.85 0.77 0.69 0.82 0.81
Z56808903 0.760 0.760 1 0.76

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
Z56808903 T02
native IFP available
 T02
selection_import_t02
 0.853 1.000 0.579 native_similarity final_rank_score -24.0728 -0.857042 17 1 Pose
Z56808903 T20
native IFP available
 T20
selection_import_t20
 0.822 1.000 0.492 native_similarity final_rank_score -17.6993 -0.689069 7 5 Pose
Z56808903 T22
native IFP available
 T22
selection_import_t22
 0.813 1.000 0.465 native_similarity final_rank_score -28.8466 -1.00106 17 9 Pose
Z56808903 T14
native IFP available
 T14
selection_import_t14
 0.772 1.000 0.347 native_similarity final_rank_score -22.8009 -0.794965 11 4 Pose
Z56808903 T16
native IFP available
 T16
selection_import_t16
 0.760 1.000 0.315 native_similarity final_rank_score -23.0388 -0.764975 15 5 Pose
Z56808903 T19
native IFP available
 T19
selection_import_t19
 0.694 1.000 0.127 native_similarity final_rank_score -31.0828 -1.06281 19 6 Pose