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 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 T07T10T11T12T13T14T21
Z49995281 0.946 0.906 3 0.90 0.87 0.95
Z49995281 0.942 0.865 4 0.87 0.94 0.89 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
Z49995281 T21
native IFP available
 T21
selection_import_t21
 0.946 1.000 0.847 native_similarity final_rank_score -24.9734 -0.981231 15 10 Pose
Z49995281 T12
native IFP available
 T12
selection_import_t12
 0.942 1.000 0.834 native_similarity final_rank_score -25.6632 -1.08668 16 14 Pose
Z49995281 T10
native IFP available
 T10
selection_import_t10
 0.903 1.000 0.722 native_similarity final_rank_score -23.5165 -0.959342 14 9 Pose
Z49995281 T13
native IFP available
 T13
selection_import_t13
 0.888 1.000 0.681 native_similarity final_rank_score -25.1633 -1.10914 18 12 Pose
Z49995281 T07
native IFP available
 T07
selection_import_t07
 0.872 1.000 0.633 native_similarity final_rank_score -31.8258 -1.23716 15 8 Pose
Z49995281 T11
native IFP available
 T11
selection_import_t11
 0.868 1.000 0.624 native_similarity final_rank_score -22.9789 -0.951082 15 5 Pose
Z49995281 T14
native IFP available
 T14
selection_import_t14
 0.759 1.000 0.312 native_similarity final_rank_score -20.7678 -0.873159 17 5 Pose