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 T01T09T15T16T19T21
KB_HAT_90 0.879 0.858 4 0.86 0.84 0.85 0.88
KB_HAT_90 0.786 0.747 2 0.79 0.71

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
KB_HAT_90 T21
native IFP available
 T21
selection_import_t21
 0.879 1.000 0.654 native_similarity final_rank_score -24.0171 -0.847311 16 12 Pose
KB_HAT_90 T01
native IFP available
 T01
selection_import_t01
 0.862 1.000 0.605 native_similarity final_rank_score -27.5063 -0.973188 20 6 Pose
KB_HAT_90 T15
native IFP available
 T15
selection_import_t15
 0.852 1.000 0.577 native_similarity final_rank_score -27.457 -0.996931 15 12 Pose
KB_HAT_90 T09
native IFP available
 T09
selection_import_t09
 0.841 1.000 0.545 native_similarity final_rank_score -23.4481 -0.864526 19 7 Pose
KB_HAT_90 T16
native IFP available
 T16
selection_import_t16
 0.786 1.000 0.388 native_similarity final_rank_score -17.9757 -0.831798 13 7 Pose
KB_HAT_90 T19
native IFP available
 T19
selection_import_t19
 0.709 1.000 0.169 native_similarity final_rank_score -24.0366 -1.03729 21 6 Pose