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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16 compounds in matrix 24 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 T02T03T08T09T11T15T16T20
OSA_Lib_280
[H][N+]1(CCCN(C)[C@]23C[C@H](c4ccccc4)[C@H](C[N+]([H])([H])C2)[C@@H](c2ccccc2)C3)CCCCC1
 0.945 0.877 2 0.81 0.95
OSA_Lib_281
[H]N1C[C@@H]2[C@@H](c3ccccc3)C[C@@]([N@@+]([H])(C)CCC[N+]3([H])CCCC3)(C[C@H]2c2ccccc2)C1
 0.859 0.859 1 0.86
OSA_Lib_281
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@+]([H])(C)CCC[N+]3([H])CCCC3)(C[C@H]2c2ccccc2)C1
 0.830 0.795 3 0.78 0.83 0.78
OSA_Lib_285
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@](N(C)CC[N+]3([H])CCCCC3)(C[C@@H]2c2ccccc2)C1
 0.827 0.827 1 0.83
OSA_Lib_28
[H][N+]1([H])CC[C@]2(N(C)C)C[C@@H](c3cccc4ccccc34)[C@H]1[C@H](c1cccc3ccccc13)C2
 0.824 0.824 1 0.82
OSA_Lib_285
[H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)CC[N+]3([H])CCCCC3)(C[C@H]2c2ccccc2)C1
 0.822 0.822 1 0.82
OSA_Lib_28
[H][N+]1([H])CC[C@]2(N(C)C)C[C@H](c3cccc4ccccc34)[C@H]1[C@H](c1cccc3ccccc13)C2
 0.820 0.789 3 0.80 0.82 0.75
OSA_Lib_28
[H][N+]1([H])CC[C@@]2([N+]([H])(C)C)C[C@H](c3cccc4ccccc34)[C@@H]1[C@H](c1cccc3ccccc13)C2
 0.815 0.815 1 0.82
OSA_Lib_280
[H][N+]1([H])C[C@H]2[C@@H](c3ccccc3)C[C@](N(C)CCC[N+]3([H])CCCCC3)(C[C@H]2c2ccccc2)C1
 0.810 0.810 1 0.81
OSA_Lib_288
[H][N+]1([H])CC[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 0.804 0.804 1 0.80
OSA_Lib_289
[H][N+]1([H])CC[C@@]2([N+]3([H])CCOCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 0.802 0.793 2 0.78 0.80
OSA_Lib_284
[H]N1C[C@@H]2[C@@H](c3ccccc3)C[C@@]([N@+]([H])(C)CCC[N+]([H])(CC)CC)(C[C@H]2c2ccccc2)C1
 0.802 0.802 1 0.80
OSA_Lib_28
[H][N+]1([H])CC[C@]2([N+]([H])(C)C)C[C@H](c3cccc4ccccc34)[C@H]1[C@H](c1cccc3ccccc13)C2
 0.797 0.797 1 0.80
OSA_Lib_288
[H][N+]1([H])CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
 0.789 0.786 2 0.78 0.79
OSA_Lib_287
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@](N(C)CC[N+]([H])(CCC)CCC)(C[C@H]2c2ccccc2)C1
 0.788 0.788 1 0.79
OSA_Lib_280
[H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)CCC[N+]3([H])CCCCC3)(C[C@H]2c2ccccc2)C1
 0.783 0.772 2 0.78 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_280
[H][N+]1(CCCN(C)[C@]23C[C@H](c4ccccc4)[C@H](C[N+]([H])([H])C2)[C@@H](c2ccccc2)C3)CCCCC1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.945 0.999 0.846 native_similarity final_rank_score -14.5069 -0.431921 13 2 Pose
OSA_Lib_281
[H]N1C[C@@H]2[C@@H](c3ccccc3)C[C@@]([N@@+]([H])(C)CCC[N+]3([H])CCCC3)(C[C@H]2c2ccccc2)C1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.859 0.999 0.599 native_similarity final_rank_score -21.0674 -0.756141 19 1 Pose
OSA_Lib_281
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@+]([H])(C)CCC[N+]3([H])CCCC3)(C[C@H]2c2ccccc2)C1
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.830 1.000 0.514 native_similarity final_rank_score -15.1798 -0.646651 22 2 Pose
OSA_Lib_285
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@](N(C)CC[N+]3([H])CCCCC3)(C[C@@H]2c2ccccc2)C1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.827 1.000 0.507 native_similarity final_rank_score -25.6467 -0.855168 18 1 Pose
OSA_Lib_28
[H][N+]1([H])CC[C@]2(N(C)C)C[C@@H](c3cccc4ccccc34)[C@H]1[C@H](c1cccc3ccccc13)C2
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.824 1.000 0.496 native_similarity final_rank_score -15.6106 -0.524193 11 1 Pose
OSA_Lib_285
[H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)CC[N+]3([H])CCCCC3)(C[C@H]2c2ccccc2)C1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.822 1.000 0.490 native_similarity final_rank_score -18.5957 -0.647475 14 0 Pose
OSA_Lib_28
[H][N+]1([H])CC[C@]2(N(C)C)C[C@H](c3cccc4ccccc34)[C@H]1[C@H](c1cccc3ccccc13)C2
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.820 1.000 0.486 native_similarity final_rank_score -25.685 -0.80016 18 0 Pose
OSA_Lib_28
[H][N+]1([H])CC[C@@]2([N+]([H])(C)C)C[C@H](c3cccc4ccccc34)[C@@H]1[C@H](c1cccc3ccccc13)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.815 0.985 0.500 native_similarity final_rank_score -21.5739 -0.738868 14 2 Pose
OSA_Lib_280
[H][N+]1([H])C[C@H]2[C@@H](c3ccccc3)C[C@](N(C)CCC[N+]3([H])CCCCC3)(C[C@H]2c2ccccc2)C1
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.810 1.000 0.457 native_similarity final_rank_score -18.006 -0.626621 21 0 Pose
OSA_Lib_280
[H][N+]1(CCCN(C)[C@]23C[C@H](c4ccccc4)[C@H](C[N+]([H])([H])C2)[C@@H](c2ccccc2)C3)CCCCC1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.809 1.000 0.454 native_similarity final_rank_score -20.9323 -0.699725 19 1 Pose
OSA_Lib_288
[H][N+]1([H])CC[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
 0.804 0.994 0.450 native_similarity final_rank_score -22.9565 -0.866561 13 2 Pose
OSA_Lib_289
[H][N+]1([H])CC[C@@]2([N+]3([H])CCOCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.802 0.991 0.450 native_similarity final_rank_score -22.9267 -0.854533 13 2 Pose
OSA_Lib_28
[H][N+]1([H])CC[C@]2(N(C)C)C[C@H](c3cccc4ccccc34)[C@H]1[C@H](c1cccc3ccccc13)C2
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.802 1.000 0.433 native_similarity final_rank_score -23.1905 -0.758599 17 0 Pose
OSA_Lib_284
[H]N1C[C@@H]2[C@@H](c3ccccc3)C[C@@]([N@+]([H])(C)CCC[N+]([H])(CC)CC)(C[C@H]2c2ccccc2)C1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.802 1.000 0.433 native_similarity final_rank_score -17.8524 -0.618801 17 1 Pose
OSA_Lib_28
[H][N+]1([H])CC[C@]2([N+]([H])(C)C)C[C@H](c3cccc4ccccc34)[C@H]1[C@H](c1cccc3ccccc13)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.797 1.000 0.419 native_similarity final_rank_score -21.0565 -0.669936 13 0 Pose
OSA_Lib_288
[H][N+]1([H])CC[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
 0.789 0.999 0.400 native_similarity final_rank_score -18.2493 -0.688965 12 1 Pose
OSA_Lib_287
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@](N(C)CC[N+]([H])(CCC)CCC)(C[C@H]2c2ccccc2)C1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.788 1.000 0.394 native_similarity final_rank_score -16.676 -0.60429 17 3 Pose
OSA_Lib_289
[H][N+]1([H])CC[C@@]2([N+]3([H])CCOCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.785 1.000 0.385 native_similarity final_rank_score -18.694 -0.691488 11 3 Pose
OSA_Lib_280
[H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)CCC[N+]3([H])CCCCC3)(C[C@H]2c2ccccc2)C1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.783 1.000 0.380 native_similarity final_rank_score -20.5584 -0.717411 16 0 Pose
OSA_Lib_288
[H][N+]1([H])CC[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
 0.782 0.996 0.385 native_similarity final_rank_score -19.022 -0.704346 11 3 Pose
OSA_Lib_281
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@+]([H])(C)CCC[N+]3([H])CCCC3)(C[C@H]2c2ccccc2)C1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.779 1.000 0.368 native_similarity final_rank_score -16.0179 -0.560701 15 3 Pose
OSA_Lib_281
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@+]([H])(C)CCC[N+]3([H])CCCC3)(C[C@H]2c2ccccc2)C1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.777 1.000 0.363 native_similarity final_rank_score -18.3315 -0.767235 16 4 Pose
OSA_Lib_280
[H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)CCC[N+]3([H])CCCCC3)(C[C@H]2c2ccccc2)C1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.760 1.000 0.315 native_similarity final_rank_score -21.3575 -0.681044 15 3 Pose
OSA_Lib_28
[H][N+]1([H])CC[C@]2(N(C)C)C[C@H](c3cccc4ccccc34)[C@H]1[C@H](c1cccc3ccccc13)C2
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.745 1.000 0.272 native_similarity final_rank_score -27.9333 -0.879782 11 0 Pose