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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4 compounds in matrix 7 best compound-target hits listed 7 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 T02T04T05T11T14T18T20
MK131 0.851 0.818 2 0.78 0.85
MK131 0.841 0.837 3 0.84 0.83 0.84
MK131 0.789 0.789 1 0.79
MK131 0.778 0.778 1 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
MK131 T20
native IFP available
 T20
selection_import_t20
 0.851 1.000 0.574 native_similarity final_rank_score -21.9533 -0.682189 8 10 Pose
MK131 T02
native IFP available
 T02
selection_import_t02
 0.841 1.000 0.547 native_similarity final_rank_score -26.3175 -0.945656 16 9 Pose
MK131 T05
native IFP available
 T05
selection_import_t05
 0.841 1.000 0.545 native_similarity final_rank_score -31.2942 -1.09378 17 13 Pose
MK131 T04
native IFP available
 T04
selection_import_t04
 0.828 1.000 0.509 native_similarity final_rank_score -22.2617 -0.854976 13 5 Pose
MK131 T14
native IFP available
 T14
selection_import_t14
 0.789 1.000 0.397 native_similarity final_rank_score -24.9893 -0.797844 17 9 Pose
MK131 T18
native IFP available
 T18
selection_import_t18
 0.785 1.000 0.385 native_similarity final_rank_score -28.3633 -0.751008 11 6 Pose
MK131 T11
native IFP available
 T11
selection_import_t11
 0.778 1.000 0.365 native_similarity final_rank_score -19.6079 -0.844874 15 8 Pose