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 T08T14T15T16T19T20
TC225
[H]N(CCCC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[N@@+]([H])(C)C3
 0.953 0.826 3 0.79 0.74 0.95
TC225
[H]N(CCCC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCN(C)C3
 0.820 0.785 3 0.82 0.77 0.77

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
TC225
[H]N(CCCC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[N@@+]([H])(C)C3
 T20
native IFP available
 T20
selection_import_t20
 0.953 1.000 0.867 native_similarity final_rank_score -19.7425 -0.73588 12 5 Pose
TC225
[H]N(CCCC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCN(C)C3
 T08
native IFP available
 T08
selection_import_t08
 0.820 1.000 0.485 native_similarity final_rank_score -26.3007 -1.20175 20 5 Pose
TC225
[H]N(CCCC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[N@@+]([H])(C)C3
 T14
native IFP available
 T14
selection_import_t14
 0.786 1.000 0.387 native_similarity final_rank_score -18.4789 -0.789967 14 7 Pose
TC225
[H]N(CCCC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCN(C)C3
 T15
native IFP available
 T15
selection_import_t15
 0.771 1.000 0.345 native_similarity final_rank_score -25.1904 -0.899665 15 3 Pose
TC225
[H]N(CCCC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCN(C)C3
 T16
native IFP available
 T16
selection_import_t16
 0.766 1.000 0.331 native_similarity final_rank_score -23.8318 -0.916454 13 5 Pose
TC225
[H]N(CCCC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[N@@+]([H])(C)C3
 T19
native IFP available
 T19
selection_import_t19
 0.739 1.000 0.255 native_similarity final_rank_score -31.016 -1.19518 22 6 Pose