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 fairmolExplorer results are being read from this database.
Compounds Docking experiments Protein structures
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6 compounds in matrix 8 best compound-target hits listed 8 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 T01T03T10T15T16T17T18T21
OSA_Lib_84
[H]O[C@H]1CC[N@+]([H])(CCC(=O)O[C@H]2C[C@@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
 0.930 0.930 1 0.93
OSA_Lib_84
[H]OC1CCN(CCC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 0.915 0.837 2 0.76 0.92
OSA_Lib_84
[H]OC1CCN(CCC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 0.854 0.854 1 0.85
OSA_Lib_84
[H]OC1CCN(CCC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
 0.829 0.825 2 0.82 0.83
OSA_Lib_84
[H]OC1CCN(CCC(=O)O[C@H]2C[C@@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
 0.809 0.809 1 0.81
OSA_Lib_84
[H]O[C@H]1CC[N@@+]([H])(CCC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
 0.786 0.786 1 0.79

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
OSA_Lib_84
[H]O[C@H]1CC[N@+]([H])(CCC(=O)O[C@H]2C[C@@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
 T10
native IFP available
 T10
selection_import_t10
 0.930 1.000 0.801 native_similarity final_rank_score -26.0776 -0.863376 18 11 Pose
OSA_Lib_84
[H]OC1CCN(CCC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 T21
native IFP available
 T21
selection_import_t21
 0.915 1.000 0.758 native_similarity final_rank_score -26.7147 -0.81959 16 6 Pose
OSA_Lib_84
[H]OC1CCN(CCC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 T03
native IFP available
 T03
selection_import_t03
 0.854 1.000 0.583 native_similarity final_rank_score -22.0939 -0.788506 21 1 Pose
OSA_Lib_84
[H]OC1CCN(CCC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
 T18
native IFP available
 T18
selection_import_t18
 0.829 1.000 0.513 native_similarity final_rank_score -21.3714 -0.616087 15 2 Pose
OSA_Lib_84
[H]OC1CCN(CCC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
 T17
native IFP available
 T17
selection_import_t17
 0.820 1.000 0.485 native_similarity final_rank_score -23.1338 -0.71189 20 2 Pose
OSA_Lib_84
[H]OC1CCN(CCC(=O)O[C@H]2C[C@@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
 T01
native IFP available
 T01
selection_import_t01
 0.809 1.000 0.454 native_similarity final_rank_score -21.497 -0.787702 19 3 Pose
OSA_Lib_84
[H]O[C@H]1CC[N@@+]([H])(CCC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
 T15
native IFP available
 T15
selection_import_t15
 0.786 1.000 0.388 native_similarity final_rank_score -25.2353 -0.715801 16 3 Pose
OSA_Lib_84
[H]OC1CCN(CCC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 T16
native IFP available
 T16
selection_import_t16
 0.758 1.000 0.308 native_similarity final_rank_score -17.146 -0.669775 16 4 Pose