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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5 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 T01T02T03T11T15T16T17T18
OSA_Lib_225
[H][N+]1(C)CCN([C@]23CC[N@@+]([H])(CCCN4CCN(C)CC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1
 0.877 0.877 1 0.88
OSA_Lib_225
[H][N+]1(C)CCN([C@]23CC[N@+]([H])(CCCN4CCN(C)CC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1
 0.859 0.859 1 0.86
OSA_Lib_225
[H][N+]1(C)CCN([C@]23CC[N@+]([H])(CCC[N+]4([H])CCN(C)CC4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1
 0.834 0.829 3 0.83 0.82 0.83
OSA_Lib_225
[H][N+]1([C@]23CC[N@+]([H])(CCCN4CCN(C)CC4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCN(C)CC1
 0.807 0.800 2 0.79 0.81
OSA_Lib_225
[H][N+]1([C@@]23CC[N@+]([H])(CCCN4CCN(C)CC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCN(C)CC1
 0.758 0.758 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
OSA_Lib_225
[H][N+]1(C)CCN([C@]23CC[N@@+]([H])(CCCN4CCN(C)CC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1
 T01
native IFP available
 T01
selection_import_t01
 0.877 1.000 0.649 native_similarity final_rank_score -24.6173 -0.680064 21 2 Pose
OSA_Lib_225
[H][N+]1(C)CCN([C@]23CC[N@+]([H])(CCCN4CCN(C)CC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1
 T03
native IFP available
 T03
selection_import_t03
 0.859 1.000 0.598 native_similarity final_rank_score -26.8488 -0.710112 21 2 Pose
OSA_Lib_225
[H][N+]1(C)CCN([C@]23CC[N@+]([H])(CCC[N+]4([H])CCN(C)CC4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1
 T02
native IFP available
 T02
selection_import_t02
 0.834 1.000 0.524 native_similarity final_rank_score -25.4428 -0.705863 18 2 Pose
OSA_Lib_225
[H][N+]1(C)CCN([C@]23CC[N@+]([H])(CCC[N+]4([H])CCN(C)CC4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1
 T17
native IFP available
 T17
selection_import_t17
 0.831 1.000 0.518 native_similarity final_rank_score -17.8882 -0.624816 22 2 Pose
OSA_Lib_225
[H][N+]1(C)CCN([C@]23CC[N@+]([H])(CCC[N+]4([H])CCN(C)CC4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1
 T11
native IFP available
 T11
selection_import_t11
 0.821 1.000 0.488 native_similarity final_rank_score -21.6491 -0.637762 18 2 Pose
OSA_Lib_225
[H][N+]1([C@]23CC[N@+]([H])(CCCN4CCN(C)CC4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCN(C)CC1
 T16
native IFP available
 T16
selection_import_t16
 0.807 1.000 0.450 native_similarity final_rank_score -23.1929 -0.681408 18 2 Pose
OSA_Lib_225
[H][N+]1([C@]23CC[N@+]([H])(CCCN4CCN(C)CC4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCN(C)CC1
 T15
native IFP available
 T15
selection_import_t15
 0.793 1.000 0.408 native_similarity final_rank_score -24.2858 -0.667904 14 2 Pose
OSA_Lib_225
[H][N+]1([C@@]23CC[N@+]([H])(CCCN4CCN(C)CC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCN(C)CC1
 T18
native IFP available
 T18
selection_import_t18
 0.758 1.000 0.309 native_similarity final_rank_score -21.7264 -0.573421 13 3 Pose