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 T06T07T08T10T13T19
Z56832158 0.874 0.830 4 0.81 0.78 0.87 0.86
Z56832158 0.812 0.762 2 0.81 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
Z56832158 T10
native IFP available
 T10
selection_import_t10
 0.874 1.000 0.640 native_similarity final_rank_score -22.8315 -1.03318 15 7 Pose
Z56832158 T13
native IFP available
 T13
selection_import_t13
 0.861 1.000 0.604 native_similarity final_rank_score -21.6344 -1.21323 14 8 Pose
Z56832158 T06
native IFP available
 T06
selection_import_t06
 0.812 1.000 0.464 native_similarity final_rank_score -17.1404 -1.08676 18 2 Pose
Z56832158 T07
native IFP available
 T07
selection_import_t07
 0.808 1.000 0.451 native_similarity final_rank_score -30.8293 -1.38991 17 3 Pose
Z56832158 T08
native IFP available
 T08
selection_import_t08
 0.777 1.000 0.364 native_similarity final_rank_score -30.7706 -1.50491 9 8 Pose
Z56832158 T19
native IFP available
 T19
selection_import_t19
 0.711 1.000 0.173 native_similarity final_rank_score -29.934 -1.37554 19 5 Pose