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 T08T14
Z45800144
[H]N(CCc1ccccc1)C(=S)N([H])c1cccc2cnccc12
 0.892 0.892 1 0.89
Z45800144
[H]N(CCc1ccccc1)C(=S)N([H])c1cccc2c[n+]([H])ccc12
 0.755 0.755 1 0.76

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
Z45800144
[H]N(CCc1ccccc1)C(=S)N([H])c1cccc2cnccc12
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.892 1.000 0.693 native_similarity final_rank_score -31.7906 -1.36334 15 3 Pose
Z45800144
[H]N(CCc1ccccc1)C(=S)N([H])c1cccc2c[n+]([H])ccc12
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 0.755 1.000 0.300 native_similarity final_rank_score -20.5655 -0.993653 11 3 Pose