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 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 T03T07T13T14T16T20T21
Z44851564 0.860 0.810 3 0.74 0.83 0.86
Z44851564 0.843 0.788 2 0.73 0.84
Z44851564 0.813 0.811 2 0.81 0.81

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
Z44851564 T13
native IFP available
 T13
selection_import_t13
 0.860 1.000 0.601 native_similarity final_rank_score -28.403 -1.33674 13 10 Pose
Z44851564 T21
native IFP available
 T21
selection_import_t21
 0.843 1.000 0.550 native_similarity final_rank_score -21.7956 -1.08355 11 8 Pose
Z44851564 T07
native IFP available
 T07
selection_import_t07
 0.830 1.000 0.513 native_similarity final_rank_score -26.6379 -1.40518 15 3 Pose
Z44851564 T20
native IFP available
 T20
selection_import_t20
 0.813 1.000 0.465 native_similarity final_rank_score -16.1742 -0.82393 8 3 Pose
Z44851564 T14
native IFP available
 T14
selection_import_t14
 0.810 1.000 0.458 native_similarity final_rank_score -20.4125 -1.04135 11 8 Pose
Z44851564 T03
native IFP available
 T03
selection_import_t03
 0.739 1.000 0.254 native_similarity final_rank_score -21.9923 -1.21035 9 5 Pose
Z44851564 T16
native IFP available
 T16
selection_import_t16
 0.733 1.000 0.236 native_similarity final_rank_score -19.9454 -1.1857 11 9 Pose