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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3 compounds in matrix 8 best compound-target hits listed 8 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 T01T04T06T10T11T14T21T22
Z45956756 0.934 0.848 4 0.80 0.90 0.76 0.93
Z45956756 0.900 0.876 3 0.85 0.88 0.90
Z45956756 0.876 0.876 1 0.88

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
Z45956756 T21
native IFP available
 T21
selection_import_t21
 0.934 1.000 0.812 native_similarity final_rank_score -22.0034 -1.21168 15 8 Pose
Z45956756 T06
native IFP available
 T06
selection_import_t06
 0.901 1.000 0.717 native_similarity final_rank_score -22.086 -1.16376 17 3 Pose
Z45956756 T22
native IFP available
 T22
selection_import_t22
 0.900 1.000 0.716 native_similarity final_rank_score -24.6313 -1.53275 18 10 Pose
Z45956756 T11
native IFP available
 T11
selection_import_t11
 0.880 1.000 0.658 native_similarity final_rank_score -19.5555 -1.22435 15 4 Pose
Z45956756 T01
native IFP available
 T01
selection_import_t01
 0.876 1.000 0.647 native_similarity final_rank_score -25.1883 -1.29314 14 6 Pose
Z45956756 T10
native IFP available
 T10
selection_import_t10
 0.848 1.000 0.564 native_similarity final_rank_score -25.5093 -1.32388 14 7 Pose
Z45956756 T04
native IFP available
 T04
selection_import_t04
 0.800 1.000 0.428 native_similarity final_rank_score -20.1031 -1.3719 10 1 Pose
Z45956756 T14
native IFP available
 T14
selection_import_t14
 0.755 1.000 0.300 native_similarity final_rank_score -19.5901 -1.10288 11 5 Pose