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 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 T02T03T14T15T16T17T20
Z49643066 0.953 0.837 3 0.80 0.76 0.95
Z49643066 0.909 0.826 4 0.80 0.83 0.77 0.91

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
Z49643066 T20
native IFP available
 T20
selection_import_t20
 0.953 1.000 0.867 native_similarity final_rank_score -20.1633 -0.455559 12 5 Pose
Z49643066 T17
native IFP available
 T17
selection_import_t17
 0.909 1.000 0.740 native_similarity final_rank_score -21.321 -0.596833 19 4 Pose
Z49643066 T14
native IFP available
 T14
selection_import_t14
 0.827 1.000 0.505 native_similarity final_rank_score -19.7552 -0.532423 10 5 Pose
Z49643066 T03
native IFP available
 T03
selection_import_t03
 0.799 1.000 0.425 native_similarity final_rank_score -18.3912 -0.646594 13 5 Pose
Z49643066 T02
native IFP available
 T02
selection_import_t02
 0.798 1.000 0.424 native_similarity final_rank_score -20.6373 -0.648148 18 4 Pose
Z49643066 T15
native IFP available
 T15
selection_import_t15
 0.768 1.000 0.337 native_similarity final_rank_score -21.6137 -0.642522 16 5 Pose
Z49643066 T16
native IFP available
 T16
selection_import_t16
 0.760 1.000 0.315 native_similarity final_rank_score -27.0048 -0.619171 15 4 Pose