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 SELECTIONExplorer 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 T05T06T09T14T19T20
Z49890534 0.818 0.770 4 0.82 0.78 0.74 0.74
Z49890534 0.797 0.778 2 0.76 0.80

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
Z49890534 T05
native IFP available
 T05
selection_import_t05
 0.818 1.000 0.479 native_similarity final_rank_score -26.622 -1.38789 9 6 Pose
Z49890534 T09
native IFP available
 T09
selection_import_t09
 0.797 1.000 0.421 native_similarity final_rank_score -28.0152 -1.3855 15 7 Pose
Z49890534 T14
native IFP available
 T14
selection_import_t14
 0.779 1.000 0.367 native_similarity final_rank_score -20.439 -1.12124 11 10 Pose
Z49890534 T06
native IFP available
 T06
selection_import_t06
 0.758 1.000 0.310 native_similarity final_rank_score -17.8905 -1.08284 13 3 Pose
Z49890534 T19
native IFP available
 T19
selection_import_t19
 0.743 1.000 0.265 native_similarity final_rank_score -32.8627 -1.54318 14 8 Pose
Z49890534 T20
native IFP available
 T20
selection_import_t20
 0.740 1.000 0.257 native_similarity final_rank_score -18.9715 -0.917889 11 6 Pose