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 T10T11T16T17T18T20
Z49712358 0.872 0.799 5 0.86 0.87 0.73 0.76 0.77
Z49712358 0.786 0.786 1 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
Z49712358 T11
native IFP available
 T11
selection_import_t11
 0.872 1.000 0.635 native_similarity final_rank_score -21.1887 -1.16439 14 7 Pose
Z49712358 T10
native IFP available
 T10
selection_import_t10
 0.856 1.000 0.588 native_similarity final_rank_score -26.138 -1.13412 13 7 Pose
Z49712358 T20
native IFP available
 T20
selection_import_t20
 0.786 1.000 0.388 native_similarity final_rank_score -18.8864 -0.908144 7 7 Pose
Z49712358 T18
native IFP available
 T18
selection_import_t18
 0.774 1.000 0.353 native_similarity final_rank_score -24.0075 -1.03463 14 5 Pose
Z49712358 T17
native IFP available
 T17
selection_import_t17
 0.763 1.000 0.322 native_similarity final_rank_score -24.8203 -1.06981 14 4 Pose
Z49712358 T16
native IFP available
 T16
selection_import_t16
 0.733 1.000 0.236 native_similarity final_rank_score -22.6938 -1.13473 11 4 Pose