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 T03T09T10T11T16T17T20
Z44825913 0.899 0.831 3 0.90 0.85 0.75
Z44825913 0.851 0.802 4 0.83 0.79 0.74 0.85

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
Z44825913 T10
native IFP available
 T10
selection_import_t10
 0.899 1.000 0.710 native_similarity final_rank_score -28.0973 -0.824603 18 9 Pose
Z44825913 T20
native IFP available
 T20
selection_import_t20
 0.851 1.000 0.573 native_similarity final_rank_score -19.417 -0.651672 9 8 Pose
Z44825913 T11
native IFP available
 T11
selection_import_t11
 0.847 1.000 0.563 native_similarity final_rank_score -16.9657 -0.775791 19 2 Pose
Z44825913 T03
native IFP available
 T03
selection_import_t03
 0.826 1.000 0.503 native_similarity final_rank_score -21.82 -0.915265 18 9 Pose
Z44825913 T09
native IFP available
 T09
selection_import_t09
 0.785 1.000 0.386 native_similarity final_rank_score -25.5542 -0.832243 18 1 Pose
Z44825913 T17
native IFP available
 T17
selection_import_t17
 0.746 1.000 0.275 native_similarity final_rank_score -24.1872 -0.759534 23 6 Pose
Z44825913 T16
native IFP available
 T16
selection_import_t16
 0.745 1.000 0.270 native_similarity final_rank_score -24.1988 -0.750781 14 7 Pose