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 Docking_panel_21Explorer results are being read from this database.
Compounds Docking experiments Protein structures
Reset
20 compounds in matrix 26 best compound-target hits listed 9 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 T02T03T10T11T14T15T16T18T21
OSA_Lib_43
[H]OC1CCN(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 0.915 0.915 1 0.91
OSA_Lib_43
[H]OC1CCN(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 0.905 0.905 1 0.90
OSA_Lib_43
[H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 0.896 0.845 3 0.90 0.88 0.76
OSA_Lib_43
[H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
 0.834 0.817 2 0.83 0.80
OSA_Lib_42
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@H](OC(=O)c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 0.825 0.825 1 0.82
OSA_Lib_4
[H][N+]1(CCN2CC[C@@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCCC1
 0.824 0.824 1 0.82
OSA_Lib_4
[H][N+]1([C@]23CC[N@@+]([H])(CCN4CCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCC1
 0.823 0.823 1 0.82
OSA_Lib_45
[H][N+]1(CCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCCC1
 0.823 0.806 3 0.82 0.80 0.79
OSA_Lib_47
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H]([C@H](OC(=O)CCN4CCCC4)C2)[C@H](c2ccccc2)C3)CCCCC1
 0.820 0.820 1 0.82
OSA_Lib_42
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H]([C@H](OC(=O)c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 0.812 0.812 1 0.81
OSA_Lib_43
[H]O[C@H]1CC[N@@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 0.810 0.810 1 0.81
OSA_Lib_43
[H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@@H]2C[C@@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
 0.807 0.807 1 0.81
OSA_Lib_4
[H][N+]1([C@@]23CC[N@+]([H])(CCN4CCCC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1
 0.801 0.801 1 0.80
OSA_Lib_40
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@H](OC(=O)c4ccncc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 0.801 0.789 2 0.78 0.80
OSA_Lib_47
[H][N+]1([C@@]23C[C@H](OC(=O)CCN4CCCC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 0.797 0.797 1 0.80
OSA_Lib_403
[H]O[C@@H]1C[C@]2([N+]([H])(CCCC)CCCC)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.794 0.794 1 0.79
OSA_Lib_409
[H]O[C@@H]1C[C@]2(N3CCOCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.772 0.772 1 0.77
OSA_Lib_407
[H]O[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.766 0.766 1 0.77
OSA_Lib_46
[H][N+]1(CCC(=O)O[C@@H]2C[C@@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCCC1
 0.760 0.760 1 0.76
OSA_Lib_41
[H][N+]1([C@]23C[C@H](OC(=O)c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 0.729 0.729 1 0.73

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_43
[H]OC1CCN(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.915 1.000 0.756 native_similarity final_rank_score -23.1346 -0.697015 17 8 Pose
OSA_Lib_43
[H]OC1CCN(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.905 0.992 0.742 native_similarity final_rank_score -21.3145 -0.667352 15 6 Pose
OSA_Lib_43
[H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.896 0.988 0.725 native_similarity final_rank_score -16.9639 -0.635258 17 3 Pose
OSA_Lib_43
[H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.881 1.000 0.661 native_similarity final_rank_score -17.5796 -0.507317 13 3 Pose
OSA_Lib_43
[H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.834 0.985 0.553 native_similarity final_rank_score -22.2168 -0.614055 17 4 Pose
OSA_Lib_42
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@H](OC(=O)c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.825 1.000 0.500 native_similarity final_rank_score -13.7527 -0.453347 14 0 Pose
OSA_Lib_4
[H][N+]1(CCN2CC[C@@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCCC1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.824 1.000 0.498 native_similarity final_rank_score -17.3572 -0.580593 16 2 Pose
OSA_Lib_4
[H][N+]1([C@]23CC[N@@+]([H])(CCN4CCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCC1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.823 1.000 0.495 native_similarity final_rank_score -20.6915 -0.576265 19 0 Pose
OSA_Lib_45
[H][N+]1(CCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCCC1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.823 1.000 0.495 native_similarity final_rank_score -22.0692 -0.520993 19 0 Pose
OSA_Lib_47
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H]([C@H](OC(=O)CCN4CCCC4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.820 1.000 0.485 native_similarity final_rank_score -14.1678 -0.672598 20 1 Pose
OSA_Lib_42
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H]([C@H](OC(=O)c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.812 1.000 0.464 native_similarity final_rank_score -21.6567 -0.66279 18 1 Pose
OSA_Lib_43
[H]O[C@H]1CC[N@@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.810 0.970 0.513 native_similarity final_rank_score -12.6493 -0.633522 15 2 Pose
OSA_Lib_43
[H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@@H]2C[C@@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.807 1.000 0.450 native_similarity final_rank_score -14.6939 -0.485539 13 1 Pose
OSA_Lib_45
[H][N+]1(CCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCCC1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.804 1.000 0.441 native_similarity final_rank_score -15.7109 -0.531397 16 0 Pose
OSA_Lib_4
[H][N+]1([C@@]23CC[N@+]([H])(CCN4CCCC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.801 0.978 0.472 native_similarity final_rank_score -15.6973 -0.583707 16 1 Pose
OSA_Lib_40
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@H](OC(=O)c4ccncc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.801 1.000 0.431 native_similarity final_rank_score -14.7741 -0.376976 8 1 Pose
OSA_Lib_43
[H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.801 1.000 0.431 native_similarity final_rank_score -22.8818 -0.656051 17 3 Pose
OSA_Lib_47
[H][N+]1([C@@]23C[C@H](OC(=O)CCN4CCCC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.797 0.982 0.453 native_similarity final_rank_score -14.5249 -0.452497 15 1 Pose
OSA_Lib_403
[H]O[C@@H]1C[C@]2([N+]([H])(CCCC)CCCC)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.794 0.979 0.450 native_similarity final_rank_score -18.4269 -0.596338 13 2 Pose
OSA_Lib_45
[H][N+]1(CCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCCC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.789 1.000 0.396 native_similarity final_rank_score -18.0244 -0.499576 18 1 Pose
OSA_Lib_40
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@H](OC(=O)c4ccncc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.777 1.000 0.363 native_similarity final_rank_score -18.0955 -0.536868 14 1 Pose
OSA_Lib_409
[H]O[C@@H]1C[C@]2(N3CCOCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.772 0.979 0.388 native_similarity final_rank_score -20.5084 -0.652483 13 3 Pose
OSA_Lib_407
[H]O[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.766 1.000 0.331 native_similarity final_rank_score -22.304 -0.688812 13 4 Pose
OSA_Lib_46
[H][N+]1(CCC(=O)O[C@@H]2C[C@@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCCC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.760 1.000 0.315 native_similarity final_rank_score -14.2481 -0.478604 15 1 Pose
OSA_Lib_43
[H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 0.757 1.000 0.305 native_similarity final_rank_score -11.7603 -0.373154 15 2 Pose
OSA_Lib_41
[H][N+]1([C@]23C[C@H](OC(=O)c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.729 1.000 0.225 native_similarity final_rank_score -5.8454 -0.509499 13 2 Pose