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 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 T04T06T07T08T09T18
Z26395442 0.829 0.808 4 0.80 0.83 0.83 0.77
Z26395442 0.826 0.809 2 0.83 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
Z26395442 T07
native IFP available
 T07
selection_import_t07
 0.829 1.000 0.512 native_similarity final_rank_score -32.6867 -1.73069 14 5 Pose
Z26395442 T08
native IFP available
 T08
selection_import_t08
 0.829 1.000 0.512 native_similarity final_rank_score -27.0511 -1.54909 14 6 Pose
Z26395442 T04
native IFP available
 T04
selection_import_t04
 0.826 1.000 0.502 native_similarity final_rank_score -22.4351 -1.14471 12 4 Pose
Z26395442 T06
native IFP available
 T06
selection_import_t06
 0.802 1.000 0.433 native_similarity final_rank_score -19.7865 -1.10966 17 2 Pose
Z26395442 T09
native IFP available
 T09
selection_import_t09
 0.792 1.000 0.406 native_similarity final_rank_score -23.5331 -1.22226 17 7 Pose
Z26395442 T18
native IFP available
 T18
selection_import_t18
 0.774 1.000 0.353 native_similarity final_rank_score -18.1881 -1.00432 14 4 Pose