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 4 best compound-target hits listed 4 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 T15T17T20T21
TC436 0.918 0.865 2 0.81 0.92
TC436 0.856 0.856 1 0.86
TC436 0.769 0.769 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
TC436 T21
native IFP available
 T21
selection_import_t21
 0.918 1.000 0.767 native_similarity final_rank_score -24.2516 -0.777215 16 5 Pose
TC436 T15
native IFP available
 T15
selection_import_t15
 0.856 1.000 0.589 native_similarity final_rank_score -23.5272 -0.802688 18 7 Pose
TC436 T20
native IFP available
 T20
selection_import_t20
 0.812 1.000 0.463 native_similarity final_rank_score -21.972 -0.630809 13 5 Pose
TC436 T17
native IFP available
 T17
selection_import_t17
 0.769 1.000 0.339 native_similarity final_rank_score -26.867 -0.890913 19 6 Pose