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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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 T05T06T10T11T14T18T21
Z15821830 0.940 0.904 2 0.87 0.94
Z15821830 0.874 0.857 3 0.84 0.87 0.85
Z15821830 0.777 0.777 1 0.78
Z15821830 0.761 0.761 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
Z15821830 T11
native IFP available
 T11
selection_import_t11
 0.940 1.000 0.828 native_similarity final_rank_score -23.4852 -0.804841 15 7 Pose
Z15821830 T10
native IFP available
 T10
selection_import_t10
 0.874 1.000 0.639 native_similarity final_rank_score -23.8406 -0.857518 15 10 Pose
Z15821830 T05
native IFP available
 T05
selection_import_t05
 0.869 1.000 0.624 native_similarity final_rank_score -30.7234 -0.962596 14 9 Pose
Z15821830 T21
native IFP available
 T21
selection_import_t21
 0.853 1.000 0.580 native_similarity final_rank_score -24.8471 -0.811856 13 7 Pose
Z15821830 T06
native IFP available
 T06
selection_import_t06
 0.845 1.000 0.557 native_similarity final_rank_score -22.6708 -0.875317 21 1 Pose
Z15821830 T18
native IFP available
 T18
selection_import_t18
 0.777 1.000 0.362 native_similarity final_rank_score -19.5337 -0.689361 13 6 Pose
Z15821830 T14
native IFP available
 T14
selection_import_t14
 0.761 1.000 0.317 native_similarity final_rank_score -21.3387 -0.78543 16 10 Pose