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
Reset
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 T03T05T07T10T13T17T20
Z49614230 0.912 0.849 3 0.91 0.89 0.75
Z49614230 0.894 0.777 4 0.73 0.81 0.89 0.68

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
Z49614230 T10
native IFP available
 T10
selection_import_t10
 0.912 1.000 0.749 native_similarity final_rank_score -25.3965 -1.21347 14 13 Pose
Z49614230 T07
native IFP available
 T07
selection_import_t07
 0.894 1.000 0.696 native_similarity final_rank_score -31.4288 -1.51718 14 11 Pose
Z49614230 T13
native IFP available
 T13
selection_import_t13
 0.888 1.000 0.681 native_similarity final_rank_score -25.4818 -1.34409 18 13 Pose
Z49614230 T05
native IFP available
 T05
selection_import_t05
 0.806 1.000 0.446 native_similarity final_rank_score -28.1684 -1.35118 9 6 Pose
Z49614230 T20
native IFP available
 T20
selection_import_t20
 0.746 1.000 0.273 native_similarity final_rank_score -20.2969 -0.866129 9 8 Pose
Z49614230 T03
native IFP available
 T03
selection_import_t03
 0.726 1.000 0.218 native_similarity final_rank_score -26.3127 -1.33975 9 10 Pose
Z49614230 T17
native IFP available
 T17
selection_import_t17
 0.681 1.000 0.088 native_similarity final_rank_score -24.126 -1.05952 11 7 Pose