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 3 best compound-target hits listed 3 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 T01T15T16
OHD_MV-43 0.932 0.932 1 0.93
OHD_MV-43 0.813 0.813 1 0.81
OHD_MV-43 0.766 0.766 1 0.77

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
OHD_MV-43 T01
native IFP available
 T01
selection_import_t01
 0.932 1.000 0.807 native_similarity final_rank_score -26.0649 -0.989118 17 5 Pose
OHD_MV-43 T15
native IFP available
 T15
selection_import_t15
 0.813 1.000 0.466 native_similarity final_rank_score -24.7009 -0.869448 14 7 Pose
OHD_MV-43 T16
native IFP available
 T16
selection_import_t16
 0.766 1.000 0.331 native_similarity final_rank_score -21.6089 -0.861252 13 8 Pose