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
Reset
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 T01T03T15T17T18T20
KB_HAT_54 0.894 0.841 2 0.79 0.89
KB_HAT_54 0.869 0.822 4 0.84 0.87 0.79 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
KB_HAT_54 T20
native IFP available
 T20
selection_import_t20
 0.894 1.000 0.696 native_similarity final_rank_score -13.4303 -0.600615 12 5 Pose
KB_HAT_54 T03
native IFP available
 T03
selection_import_t03
 0.869 1.000 0.627 native_similarity final_rank_score -22.2493 -0.801755 20 7 Pose
KB_HAT_54 T01
native IFP available
 T01
selection_import_t01
 0.841 1.000 0.544 native_similarity final_rank_score -23.7658 -0.857733 18 6 Pose
KB_HAT_54 T15
native IFP available
 T15
selection_import_t15
 0.789 1.000 0.397 native_similarity final_rank_score -16.9417 -0.719668 15 4 Pose
KB_HAT_54 T18
native IFP available
 T18
selection_import_t18
 0.789 1.000 0.397 native_similarity final_rank_score -12.0369 -0.635092 15 7 Pose
KB_HAT_54 T17
native IFP available
 T17
selection_import_t17
 0.789 1.000 0.396 native_similarity final_rank_score -15.6066 -0.709938 18 6 Pose