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 10 best compound-target hits listed 10 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 T07T08T11T14T15T16T17T20T21T22
Z44305068
[H]N1C(=O)/C(=C\c2ccc(-c3ccc(S(=O)(=O)N([H])[H])cc3)o2)c2ccc(Cl)cc21
 0.894 0.803 4 0.76 0.73 0.89 0.83
Z44305068
[H]N1C(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)N([H])[H])cc3)o2)c2ccc(Cl)cc21
 0.887 0.829 6 0.84 0.84 0.85 0.78 0.77 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
Z44305068
[H]N1C(=O)/C(=C\c2ccc(-c3ccc(S(=O)(=O)N([H])[H])cc3)o2)c2ccc(Cl)cc21
 T20
native IFP available
 T20
selection_import_t20
 0.894 1.000 0.696 native_similarity final_rank_score -20.2599 -0.716215 12 5 Pose
Z44305068
[H]N1C(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)N([H])[H])cc3)o2)c2ccc(Cl)cc21
 T21
native IFP available
 T21
selection_import_t21
 0.887 1.000 0.676 native_similarity final_rank_score -23.907 -0.953971 15 11 Pose
Z44305068
[H]N1C(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)N([H])[H])cc3)o2)c2ccc(Cl)cc21
 T11
native IFP available
 T11
selection_import_t11
 0.854 1.000 0.583 native_similarity final_rank_score -23.2147 -1.08787 17 6 Pose
Z44305068
[H]N1C(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)N([H])[H])cc3)o2)c2ccc(Cl)cc21
 T07
native IFP available
 T07
selection_import_t07
 0.837 1.000 0.534 native_similarity final_rank_score -30.2577 -1.12619 19 9 Pose
Z44305068
[H]N1C(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)N([H])[H])cc3)o2)c2ccc(Cl)cc21
 T08
native IFP available
 T08
selection_import_t08
 0.837 1.000 0.534 native_similarity final_rank_score -32.7212 -1.30221 19 7 Pose
Z44305068
[H]N1C(=O)/C(=C\c2ccc(-c3ccc(S(=O)(=O)N([H])[H])cc3)o2)c2ccc(Cl)cc21
 T22
native IFP available
 T22
selection_import_t22
 0.831 1.000 0.516 native_similarity final_rank_score -32.7604 -1.15873 14 11 Pose
Z44305068
[H]N1C(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)N([H])[H])cc3)o2)c2ccc(Cl)cc21
 T14
native IFP available
 T14
selection_import_t14
 0.783 1.000 0.380 native_similarity final_rank_score -17.8893 -0.913048 13 7 Pose
Z44305068
[H]N1C(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)N([H])[H])cc3)o2)c2ccc(Cl)cc21
 T17
native IFP available
 T17
selection_import_t17
 0.774 1.000 0.354 native_similarity final_rank_score -24.99 -0.914807 17 8 Pose
Z44305068
[H]N1C(=O)/C(=C\c2ccc(-c3ccc(S(=O)(=O)N([H])[H])cc3)o2)c2ccc(Cl)cc21
 T15
native IFP available
 T15
selection_import_t15
 0.758 1.000 0.309 native_similarity final_rank_score -25.5376 -0.994915 13 7 Pose
Z44305068
[H]N1C(=O)/C(=C\c2ccc(-c3ccc(S(=O)(=O)N([H])[H])cc3)o2)c2ccc(Cl)cc21
 T16
native IFP available
 T16
selection_import_t16
 0.729 1.000 0.225 native_similarity final_rank_score -27.7555 -1.00673 13 4 Pose