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 T02T07T11T14T15T19
Z46063496 0.850 0.807 5 0.80 0.85 0.81 0.83 0.74
Z46063496 0.782 0.782 1 0.78

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
Z46063496 T11
native IFP available
 T11
selection_import_t11
 0.850 1.000 0.571 native_similarity final_rank_score -14.1335 -0.777704 13 3 Pose
Z46063496 T15
native IFP available
 T15
selection_import_t15
 0.829 1.000 0.513 native_similarity final_rank_score -24.4977 -0.751138 15 1 Pose
Z46063496 T14
native IFP available
 T14
selection_import_t14
 0.815 1.000 0.470 native_similarity final_rank_score -20.471 -0.686007 16 3 Pose
Z46063496 T02
native IFP available
 T02
selection_import_t02
 0.798 1.000 0.424 native_similarity final_rank_score -22.8956 -0.782535 18 3 Pose
Z46063496 T07
native IFP available
 T07
selection_import_t07
 0.782 1.000 0.377 native_similarity final_rank_score -30.9441 -1.07831 16 5 Pose
Z46063496 T19
native IFP available
 T19
selection_import_t19
 0.745 1.000 0.270 native_similarity final_rank_score -33.2856 -1.00128 23 3 Pose