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
31 compounds in matrix 34 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 T02T03T15T16T18T20
OSA_Lib_50
[H]N(C(=O)C[N+]1([H])CCN(C)CC1)[C@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 0.922 0.922 1 0.92
OSA_Lib_56
[H]N(C(=O)CC[N+]1([H])CCN(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.911 0.911 1 0.91
OSA_Lib_54
[H][N+]([H])([H])CC(=O)O[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.896 0.896 1 0.90
OSA_Lib_54
[H][N+]([H])([H])CC(=O)O[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.862 0.862 1 0.86
OSA_Lib_53
[H][N+](C)(C)[C@@]12C[C@H](OC(=O)CN3CCN(C)CC3)[C@@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2
 0.855 0.818 2 0.85 0.78
OSA_Lib_59
[H][N+]1([C@]23CCN(C(=O)CN4CCN(C)CC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 0.854 0.854 1 0.85
OSA_Lib_56
[H]N(C(=O)CCN1CC[N+]([H])(C)CC1)[C@@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 0.844 0.844 1 0.84
OSA_Lib_50
[H]N(C(=O)C[N+]1([H])CCN(C)CC1)[C@@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
 0.843 0.829 2 0.81 0.84
OSA_Lib_51
[H]N(C(=O)CN1CC[N+]([H])(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
 0.840 0.840 1 0.84
OSA_Lib_53
[H][N+]1(CC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCN(C)CC1
 0.840 0.840 1 0.84
OSA_Lib_50
[H]N(C(=O)CN1CC[N+]([H])(C)CC1)[C@@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.832 0.832 1 0.83
OSA_Lib_53
[H][N+]1(CC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCN(C)CC1
 0.831 0.831 1 0.83
OSA_Lib_56
[H]N(C(=O)CCN1CC[N+]([H])(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.831 0.831 1 0.83
OSA_Lib_54
[H]N([H])CC(=O)O[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.825 0.825 1 0.82
OSA_Lib_54
[H][N+]([H])([H])CC(=O)O[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
 0.824 0.824 1 0.82
OSA_Lib_50
[H]N(C(=O)CN1CCN(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.823 0.823 1 0.82
OSA_Lib_56
[H]N(C(=O)CC[N+]1([H])CCN(C)CC1)[C@@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.823 0.823 1 0.82
OSA_Lib_51
[H]N(C(=O)CN1CCN(C)CC1)[C@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 0.820 0.820 1 0.82
OSA_Lib_50
[H]N(C(=O)C[N+]1([H])CCN(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.820 0.820 1 0.82
OSA_Lib_58
[H][N+]1(C)CCN(CC(=O)N2CC[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
 0.817 0.817 1 0.82
OSA_Lib_59
[H][N+]1(C)CCN(CC(=O)N2CC[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
 0.815 0.815 1 0.82
OSA_Lib_5
[H][N@+]1(CCc2ccccc2)CC[C@]2(N(C)C)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
 0.814 0.814 1 0.81
OSA_Lib_5
[H][N+](C)(C)[C@]12CC[N@@+]([H])(CCc3ccccc3)[C@H]([C@@H](c3ccc(Cl)cc3)C1)[C@@H](c1ccc(Cl)cc1)C2
 0.812 0.812 1 0.81
OSA_Lib_57
[H][N+]1(CCC(=O)N2CC[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCN(C)CC1
 0.811 0.811 1 0.81
OSA_Lib_5
[H][N+](C)(C)[C@]12CCN(CCc3ccccc3)[C@H]([C@@H](c3ccc(Cl)cc3)C1)[C@@H](c1ccc(Cl)cc1)C2
 0.809 0.809 1 0.81
OSA_Lib_57
[H][N+]1(C)CCN(CCC(=O)N2CC[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 0.804 0.804 1 0.80
OSA_Lib_52
[H][N+]([H])([H])[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
 0.803 0.803 1 0.80
OSA_Lib_59
[H][N+]1(C)CCN(CC(=O)N2CC[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 0.801 0.801 1 0.80
OSA_Lib_52
[H][N+]([H])([H])[C@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 0.797 0.797 1 0.80
OSA_Lib_57
[H][N+]1(C)CCN(CCC(=O)N2CC[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
 0.794 0.789 2 0.79 0.78
OSA_Lib_55
[H][N+]([H])([H])[C@@H]1C[C@]2(N(C)C)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
 0.782 0.782 1 0.78

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_50
[H]N(C(=O)C[N+]1([H])CCN(C)CC1)[C@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.922 1.000 0.778 native_similarity final_rank_score -17.1556 -0.445225 12 3 Pose
OSA_Lib_56
[H]N(C(=O)CC[N+]1([H])CCN(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.911 0.983 0.778 native_similarity final_rank_score -12.4596 -0.401551 12 2 Pose
OSA_Lib_54
[H][N+]([H])([H])CC(=O)O[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.896 0.997 0.710 native_similarity final_rank_score -12.1255 -0.471969 11 4 Pose
OSA_Lib_54
[H][N+]([H])([H])CC(=O)O[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.862 1.000 0.605 native_similarity final_rank_score -22.3813 -0.778936 22 2 Pose
OSA_Lib_53
[H][N+](C)(C)[C@@]12C[C@H](OC(=O)CN3CCN(C)CC3)[C@@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.855 0.982 0.619 native_similarity final_rank_score -23.3068 -0.715736 23 0 Pose
OSA_Lib_59
[H][N+]1([C@]23CCN(C(=O)CN4CCN(C)CC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.854 1.000 0.583 native_similarity final_rank_score -26.3592 -0.690908 21 1 Pose
OSA_Lib_56
[H]N(C(=O)CCN1CC[N+]([H])(C)CC1)[C@@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.844 0.997 0.559 native_similarity final_rank_score -21.489 -0.588571 16 1 Pose
OSA_Lib_50
[H]N(C(=O)C[N+]1([H])CCN(C)CC1)[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
 0.843 1.000 0.550 native_similarity final_rank_score -22.3964 -0.541974 15 1 Pose
OSA_Lib_51
[H]N(C(=O)CN1CC[N+]([H])(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.840 1.000 0.544 native_similarity final_rank_score -20.5336 -0.562303 17 0 Pose
OSA_Lib_53
[H][N+]1(CC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCN(C)CC1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.840 0.981 0.579 native_similarity final_rank_score -21.0373 -0.634879 18 1 Pose
OSA_Lib_50
[H]N(C(=O)CN1CC[N+]([H])(C)CC1)[C@@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.832 0.990 0.538 native_similarity final_rank_score -22.3963 -0.665054 21 1 Pose
OSA_Lib_53
[H][N+]1(CC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCN(C)CC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.831 1.000 0.517 native_similarity final_rank_score -16.3537 -0.508105 13 2 Pose
OSA_Lib_56
[H]N(C(=O)CCN1CC[N+]([H])(C)CC1)[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
 0.831 0.972 0.568 native_similarity final_rank_score -16.6535 -0.448021 14 1 Pose
OSA_Lib_54
[H]N([H])CC(=O)O[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.825 1.000 0.500 native_similarity final_rank_score -19.4111 -0.66752 14 4 Pose
OSA_Lib_54
[H][N+]([H])([H])CC(=O)O[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.824 1.000 0.498 native_similarity final_rank_score -19.5953 -0.700713 16 1 Pose
OSA_Lib_50
[H]N(C(=O)CN1CCN(C)CC1)[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
 0.823 0.998 0.500 native_similarity final_rank_score -22.5289 -0.552137 14 1 Pose
OSA_Lib_56
[H]N(C(=O)CC[N+]1([H])CCN(C)CC1)[C@@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.823 1.000 0.494 native_similarity final_rank_score -26.7582 -0.673818 19 2 Pose
OSA_Lib_51
[H]N(C(=O)CN1CCN(C)CC1)[C@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.820 0.976 0.531 native_similarity final_rank_score -23.4179 -0.639914 18 1 Pose
OSA_Lib_50
[H]N(C(=O)C[N+]1([H])CCN(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.820 1.000 0.485 native_similarity final_rank_score -20.5205 -0.440853 9 3 Pose
OSA_Lib_58
[H][N+]1(C)CCN(CC(=O)N2CC[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.817 1.000 0.478 native_similarity final_rank_score -19.7217 -0.577867 12 2 Pose
OSA_Lib_59
[H][N+]1(C)CCN(CC(=O)N2CC[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.815 1.000 0.472 native_similarity final_rank_score -22.018 -0.620888 15 1 Pose
OSA_Lib_50
[H]N(C(=O)C[N+]1([H])CCN(C)CC1)[C@@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.815 0.992 0.485 native_similarity final_rank_score -16.1778 -0.458245 17 1 Pose
OSA_Lib_5
[H][N@+]1(CCc2ccccc2)CC[C@]2(N(C)C)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.814 0.992 0.485 native_similarity final_rank_score -18.8348 -0.589268 15 0 Pose
OSA_Lib_5
[H][N+](C)(C)[C@]12CC[N@@+]([H])(CCc3ccccc3)[C@H]([C@@H](c3ccc(Cl)cc3)C1)[C@@H](c1ccc(Cl)cc1)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.812 0.999 0.466 native_similarity final_rank_score -19.6181 -0.606996 14 1 Pose
OSA_Lib_57
[H][N+]1(CCC(=O)N2CC[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCN(C)CC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.811 1.000 0.461 native_similarity final_rank_score -20.4129 -0.533667 17 1 Pose
OSA_Lib_5
[H][N+](C)(C)[C@]12CCN(CCc3ccccc3)[C@H]([C@@H](c3ccc(Cl)cc3)C1)[C@@H](c1ccc(Cl)cc1)C2
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.809 1.000 0.453 native_similarity final_rank_score -14.601 -0.567474 17 0 Pose
OSA_Lib_57
[H][N+]1(C)CCN(CCC(=O)N2CC[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.804 1.000 0.441 native_similarity final_rank_score -21.8048 -0.587113 16 1 Pose
OSA_Lib_52
[H][N+]([H])([H])[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
 0.803 1.000 0.437 native_similarity final_rank_score -21.5639 -0.815861 14 2 Pose
OSA_Lib_59
[H][N+]1(C)CCN(CC(=O)N2CC[C@]3([N+]4([H])CCCCC4)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 -13.5209 -0.611584 17 0 Pose
OSA_Lib_52
[H][N+]([H])([H])[C@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.797 0.993 0.433 native_similarity final_rank_score -20.1471 -0.791519 12 2 Pose
OSA_Lib_57
[H][N+]1(C)CCN(CCC(=O)N2CC[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.794 1.000 0.412 native_similarity final_rank_score -21.3589 -0.580755 15 1 Pose
OSA_Lib_57
[H][N+]1(C)CCN(CCC(=O)N2CC[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.785 1.000 0.385 native_similarity final_rank_score -11.5929 -0.381261 11 2 Pose
OSA_Lib_53
[H][N+](C)(C)[C@@]12C[C@H](OC(=O)CN3CCN(C)CC3)[C@@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.782 1.000 0.377 native_similarity final_rank_score -11.6469 -0.345671 7 1 Pose
OSA_Lib_55
[H][N+]([H])([H])[C@@H]1C[C@]2(N(C)C)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.782 0.994 0.388 native_similarity final_rank_score -21.9784 -0.903125 13 3 Pose