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 Docking_panel_21Explorer results are being read from this database.
Compounds Docking experiments Protein structures
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2 compounds in matrix 2 best compound-target hits listed 2 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 T04T06
Z56786752
[H]OC[C@H]1O[C@@H](n2cnc3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1F
 0.912 0.912 1 0.91
Z56786752
[H]OC[C@@H]1O[C@@H](n2cnc3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1F
 0.868 0.868 1 0.87

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
Z56786752
[H]OC[C@H]1O[C@@H](n2cnc3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1F
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.912 1.000 0.750 native_similarity final_rank_score -20.7764 -1.08104 15 6 Pose
Z56786752
[H]OC[C@@H]1O[C@@H](n2cnc3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1F
 T04
native IFP available
 T04
dockmulti_91311c650f2e_T04
 0.868 1.000 0.622 native_similarity final_rank_score -21.5812 -1.18618 12 6 Pose