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
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21 compounds in matrix 23 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 T02T03T09T10T15T16T18T19T20
OSA_Lib_21
[H]N(C(=O)CCN1CCN(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.938 0.938 1 0.94
OSA_Lib_218
[H][N+]1([C@]23C[C@@H](OC(=O)CCCN4CCN(C)CC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1
 0.896 0.896 1 0.90
OSA_Lib_217
[H][N+]1([C@@]23C[C@H](OC(=O)CCCN4CCN(C)CC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 0.895 0.851 2 0.90 0.81
OSA_Lib_219
[H][N+]1(CCCC(=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
 0.862 0.862 1 0.86
OSA_Lib_217
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](OC(=O)CCCN2CCN(C)CC2)C3)CCCCC1
 0.857 0.857 1 0.86
OSA_Lib_217
[H][N+]1(C)CCN(CCCC(=O)O[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 0.837 0.837 1 0.84
OSA_Lib_217
[H][N+]1(C)CCN(CCCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 0.833 0.833 1 0.83
OSA_Lib_218
[H][N+]1(CCCC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCN(C)CC1
 0.832 0.832 1 0.83
OSA_Lib_217
[H][N+]1([C@]23C[C@@H](OC(=O)CCCN4CCN(C)CC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 0.821 0.821 1 0.82
OSA_Lib_211
[H]O[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2
 0.818 0.818 1 0.82
OSA_Lib_218
[H][N+]1(C)CCN(CCCC(=O)O[C@H]2C[C@@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
 0.816 0.816 1 0.82
OSA_Lib_21
[H]N(C(=O)CC[N+]1([H])CCN(C)CC1)[C@H]1C[C@@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 0.814 0.803 2 0.81 0.79
OSA_Lib_21
[H]N(C(=O)CC[N+]1([H])CCN(C)CC1)[C@@H]1C[C@@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 0.813 0.813 1 0.81
OSA_Lib_21
[H]N(C(=O)CCN1CCN(C)CC1)[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
 0.812 0.812 1 0.81
OSA_Lib_218
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@H](OC(=O)CCCN4CCN(C)CC4)C2)[C@H](c2ccccc2)C3)CCCC1
 0.802 0.802 1 0.80
OSA_Lib_212
[H][N+]1([C@]23CC(=O)[C@H]([C@H](c4ccc(Cl)cc4)C2)[C@H](c2ccc(Cl)cc2)C3)CCCC1
 0.801 0.801 1 0.80
OSA_Lib_75
[H]N1CC[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
 0.794 0.794 1 0.79
OSA_Lib_219
[H][N+](C)(C)[C@]12C[C@H](OC(=O)CCCN3CCN(C)CC3)[C@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2
 0.793 0.793 1 0.79
OSA_Lib_211
[H]O[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2
 0.786 0.786 1 0.79
OSA_Lib_21
[H]N(C(=O)CCN1CCN(C)CC1)[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 0.767 0.767 1 0.77
OSA_Lib_211
[H]O[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
 0.738 0.738 1 0.74

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_21
[H]N(C(=O)CCN1CCN(C)CC1)[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
 0.938 0.998 0.829 native_similarity final_rank_score -13.4756 -0.361306 14 2 Pose
OSA_Lib_218
[H][N+]1([C@]23C[C@@H](OC(=O)CCCN4CCN(C)CC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.896 1.000 0.704 native_similarity final_rank_score -15.9203 -0.610252 15 8 Pose
OSA_Lib_217
[H][N+]1([C@@]23C[C@H](OC(=O)CCCN4CCN(C)CC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.895 0.989 0.722 native_similarity final_rank_score -14.6883 -0.528945 14 7 Pose
OSA_Lib_219
[H][N+]1(CCCC(=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
 0.862 0.998 0.611 native_similarity final_rank_score -17.2925 -0.54482 20 1 Pose
OSA_Lib_217
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](OC(=O)CCCN2CCN(C)CC2)C3)CCCCC1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.857 0.980 0.630 native_similarity final_rank_score -17.6993 -0.512528 18 1 Pose
OSA_Lib_217
[H][N+]1(C)CCN(CCCC(=O)O[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.837 1.000 0.534 native_similarity final_rank_score -9.34439 -0.404182 16 1 Pose
OSA_Lib_217
[H][N+]1(C)CCN(CCCC(=O)O[C@@H]2C[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
 0.833 0.942 0.630 native_similarity final_rank_score -24.814 -0.667518 20 2 Pose
OSA_Lib_218
[H][N+]1(CCCC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCN(C)CC1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.832 1.000 0.519 native_similarity final_rank_score -13.8209 -0.39048 17 1 Pose
OSA_Lib_217
[H][N+]1([C@]23C[C@@H](OC(=O)CCCN4CCN(C)CC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.821 0.962 0.559 native_similarity final_rank_score -17.5705 -0.475293 16 1 Pose
OSA_Lib_211
[H]O[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.818 1.000 0.481 native_similarity final_rank_score -21.7918 -0.798786 13 3 Pose
OSA_Lib_218
[H][N+]1(C)CCN(CCCC(=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
 0.816 0.990 0.494 native_similarity final_rank_score -20.3655 -0.598679 19 1 Pose
OSA_Lib_21
[H]N(C(=O)CC[N+]1([H])CCN(C)CC1)[C@H]1C[C@@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.814 0.986 0.494 native_similarity final_rank_score -21.2356 -0.617813 19 1 Pose
OSA_Lib_21
[H]N(C(=O)CC[N+]1([H])CCN(C)CC1)[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
 0.813 0.996 0.474 native_similarity final_rank_score -22.0598 -0.617667 18 2 Pose
OSA_Lib_21
[H]N(C(=O)CCN1CCN(C)CC1)[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
 0.812 0.969 0.519 native_similarity final_rank_score -16.7176 -0.502449 17 2 Pose
OSA_Lib_217
[H][N+]1([C@@]23C[C@H](OC(=O)CCCN4CCN(C)CC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.807 1.000 0.448 native_similarity final_rank_score -11.9435 -0.310849 11 1 Pose
OSA_Lib_218
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@H](OC(=O)CCCN4CCN(C)CC4)C2)[C@H](c2ccccc2)C3)CCCC1
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.802 0.990 0.453 native_similarity final_rank_score -16.8362 -0.430559 15 2 Pose
OSA_Lib_212
[H][N+]1([C@]23CC(=O)[C@H]([C@H](c4ccc(Cl)cc4)C2)[C@H](c2ccc(Cl)cc2)C3)CCCC1
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.801 1.000 0.431 native_similarity final_rank_score -15.1129 -0.61177 8 1 Pose
OSA_Lib_75
[H]N1CC[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.794 0.986 0.437 native_similarity final_rank_score -25.4789 -0.899575 14 2 Pose
OSA_Lib_21
[H]N(C(=O)CC[N+]1([H])CCN(C)CC1)[C@H]1C[C@@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.793 0.970 0.465 native_similarity final_rank_score -11.0914 -0.412403 10 2 Pose
OSA_Lib_219
[H][N+](C)(C)[C@]12C[C@H](OC(=O)CCCN3CCN(C)CC3)[C@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.793 1.000 0.408 native_similarity final_rank_score -14.3757 -0.457647 14 2 Pose
OSA_Lib_211
[H]O[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.786 1.000 0.388 native_similarity final_rank_score -23.1264 -0.834198 13 3 Pose
OSA_Lib_21
[H]N(C(=O)CCN1CCN(C)CC1)[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.767 1.000 0.333 native_similarity final_rank_score -17.9195 -0.48866 15 1 Pose
OSA_Lib_211
[H]O[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
 T19
native IFP available
 T19
dockmulti_91311c650f2e_T19
 0.738 1.000 0.251 native_similarity final_rank_score -31.292 -1.15784 21 2 Pose