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 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 T07T20
Z25716555
[H]N([H])C(=O)c1c(N([H])C(=O)CN2C(=O)N([H])[C@]3(CC[C@@H](C)CC3)C2=O)sc2c1CCC2
 0.892 0.892 1 0.89
Z25716555
[H]N([H])C(=O)c1c(N([H])C(=O)CN2C(=O)N([H])[C@]3(CC[C@H](C)CC3)C2=O)sc2c1CCC2
 0.886 0.886 1 0.89

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
Z25716555
[H]N([H])C(=O)c1c(N([H])C(=O)CN2C(=O)N([H])[C@]3(CC[C@@H](C)CC3)C2=O)sc2c1CCC2
 T07
native IFP available
 T07
selection_import_t07
 0.892 1.000 0.693 native_similarity final_rank_score -35.6936 -1.08079 15 6 Pose
Z25716555
[H]N([H])C(=O)c1c(N([H])C(=O)CN2C(=O)N([H])[C@]3(CC[C@H](C)CC3)C2=O)sc2c1CCC2
 T20
native IFP available
 T20
selection_import_t20
 0.886 1.000 0.675 native_similarity final_rank_score -26.139 -0.672982 14 6 Pose