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 T08T11T15T16T19T22
Z49575719 0.853 0.801 4 0.83 0.79 0.73 0.85
Z49575719 0.778 0.744 2 0.78 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
Z49575719 T22
native IFP available
 T22
selection_import_t22
 0.853 1.000 0.581 native_similarity final_rank_score -32.1696 -1.12213 20 9 Pose
Z49575719 T08
native IFP available
 T08
selection_import_t08
 0.834 1.000 0.525 native_similarity final_rank_score -31.7004 -1.21867 18 4 Pose
Z49575719 T15
native IFP available
 T15
selection_import_t15
 0.786 1.000 0.388 native_similarity final_rank_score -29.2471 -0.899309 16 3 Pose
Z49575719 T11
native IFP available
 T11
selection_import_t11
 0.778 1.000 0.367 native_similarity final_rank_score -24.926 -0.895155 17 2 Pose
Z49575719 T16
native IFP available
 T16
selection_import_t16
 0.731 1.000 0.230 native_similarity final_rank_score -24.0576 -0.850814 12 2 Pose
Z49575719 T19
native IFP available
 T19
selection_import_t19
 0.709 1.000 0.169 native_similarity final_rank_score -45.7908 -1.38865 21 7 Pose