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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10 compounds in matrix 32 best compound-target hits listed 13 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 T03T05T07T08T11T13T14T16T17T18T19T20T21
OHD_TC1_151
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(F)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 0.931 0.831 6 0.85 0.80 0.76 0.73 0.92 0.93
OHD_TB2021_4
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1F
 0.903 0.903 1 0.90
OHD_TC1_15
[H]N(C(=O)c1ccc(-n2cnnn2)cc1)[C@@H](Cn1cc[n+]([H])c1)c1ccccc1
 0.871 0.857 2 0.84 0.87
OHD_TC1_150
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 0.857 0.797 5 0.86 0.79 0.78 0.81 0.76
OHD_TC1_152
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(C)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 0.848 0.784 6 0.85 0.82 0.81 0.75 0.73 0.76
OHD_TC1_15
[H]N(C(=O)c1ccc(-n2cnnn2)cc1)[C@H](Cn1cc[n+]([H])c1)c1ccccc1
 0.845 0.832 2 0.82 0.85
OHD_TC1_156
[H]OC[C@H]1O[C@@H](n2cc(Br)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1F
 0.832 0.808 2 0.83 0.78
OHD_TC1_153
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(OC)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 0.827 0.786 4 0.83 0.79 0.73 0.80
OHD_TB2021_16
[H]OC[C@H]1O[C@@H](n2cc(I)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1F
 0.824 0.824 1 0.82
OHD_TC1_154
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3F)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 0.820 0.769 3 0.78 0.82 0.71

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
OHD_TC1_151
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(F)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T21
native IFP available
 T21
selection_import_t21
 0.931 1.000 0.803 native_similarity final_rank_score -23.2853 -0.907266 17 10 Pose
OHD_TC1_151
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(F)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T20
native IFP available
 T20
selection_import_t20
 0.917 1.000 0.763 native_similarity final_rank_score -19.1478 -0.774236 13 9 Pose
OHD_TB2021_4
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1F
 T13
native IFP available
 T13
selection_import_t13
 0.903 1.000 0.724 native_similarity final_rank_score -23.828 -1.1594 18 10 Pose
OHD_TC1_15
[H]N(C(=O)c1ccc(-n2cnnn2)cc1)[C@@H](Cn1cc[n+]([H])c1)c1ccccc1
 T20
native IFP available
 T20
selection_import_t20
 0.871 1.000 0.630 native_similarity final_rank_score -13.9334 -0.69065 11 6 Pose
OHD_TC1_150
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T05
native IFP available
 T05
selection_import_t05
 0.857 1.000 0.591 native_similarity final_rank_score -27.9146 -1.07917 14 11 Pose
OHD_TC1_151
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(F)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T05
native IFP available
 T05
selection_import_t05
 0.848 1.000 0.565 native_similarity final_rank_score -30.4005 -1.0325 12 11 Pose
OHD_TC1_152
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(C)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T05
native IFP available
 T05
selection_import_t05
 0.848 1.000 0.565 native_similarity final_rank_score -30.2262 -1.05323 12 10 Pose
OHD_TC1_15
[H]N(C(=O)c1ccc(-n2cnnn2)cc1)[C@H](Cn1cc[n+]([H])c1)c1ccccc1
 T08
native IFP available
 T08
selection_import_t08
 0.845 1.000 0.558 native_similarity final_rank_score -27.8038 -1.2246 19 5 Pose
OHD_TC1_15
[H]N(C(=O)c1ccc(-n2cnnn2)cc1)[C@@H](Cn1cc[n+]([H])c1)c1ccccc1
 T11
native IFP available
 T11
selection_import_t11
 0.844 1.000 0.553 native_similarity final_rank_score -19.6643 -0.883321 18 2 Pose
OHD_TC1_156
[H]OC[C@H]1O[C@@H](n2cc(Br)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1F
 T05
native IFP available
 T05
selection_import_t05
 0.832 1.000 0.521 native_similarity final_rank_score -27.3656 -1.40372 14 5 Pose
OHD_TC1_153
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(OC)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T08
native IFP available
 T08
selection_import_t08
 0.827 1.000 0.507 native_similarity final_rank_score -36.0088 -1.2693 20 6 Pose
OHD_TB2021_16
[H]OC[C@H]1O[C@@H](n2cc(I)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1F
 T20
native IFP available
 T20
selection_import_t20
 0.824 1.000 0.496 native_similarity final_rank_score -15.7481 -0.974638 11 5 Pose
OHD_TC1_152
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(C)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T07
native IFP available
 T07
selection_import_t07
 0.820 1.000 0.487 native_similarity final_rank_score -31.7174 -1.17057 20 5 Pose
OHD_TC1_154
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3F)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T18
native IFP available
 T18
selection_import_t18
 0.820 1.000 0.485 native_similarity final_rank_score -22.7502 -0.82826 9 4 Pose
OHD_TC1_15
[H]N(C(=O)c1ccc(-n2cnnn2)cc1)[C@H](Cn1cc[n+]([H])c1)c1ccccc1
 T03
native IFP available
 T03
selection_import_t03
 0.818 1.000 0.481 native_similarity final_rank_score -24.377 -1.05438 16 3 Pose
OHD_TC1_150
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T17
native IFP available
 T17
selection_import_t17
 0.807 1.000 0.450 native_similarity final_rank_score -25.8518 -0.867539 18 6 Pose
OHD_TC1_152
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(C)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T08
native IFP available
 T08
selection_import_t08
 0.807 1.000 0.449 native_similarity final_rank_score -31.1746 -1.18849 17 6 Pose
OHD_TC1_153
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(OC)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T20
native IFP available
 T20
selection_import_t20
 0.799 1.000 0.425 native_similarity final_rank_score -19.1877 -0.719657 10 7 Pose
OHD_TC1_151
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(F)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T08
native IFP available
 T08
selection_import_t08
 0.798 1.000 0.422 native_similarity final_rank_score -32.6755 -1.19614 18 5 Pose
OHD_TC1_153
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(OC)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T14
native IFP available
 T14
selection_import_t14
 0.790 1.000 0.400 native_similarity final_rank_score -21.8365 -0.871499 13 7 Pose
OHD_TC1_150
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T07
native IFP available
 T07
selection_import_t07
 0.789 1.000 0.398 native_similarity final_rank_score -27.9116 -1.21001 16 5 Pose
OHD_TC1_156
[H]OC[C@H]1O[C@@H](n2cc(Br)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1F
 T14
native IFP available
 T14
selection_import_t14
 0.783 1.000 0.380 native_similarity final_rank_score -18.7988 -1.1427 11 6 Pose
OHD_TC1_150
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T14
native IFP available
 T14
selection_import_t14
 0.776 1.000 0.360 native_similarity final_rank_score -24.3621 -1.07499 11 7 Pose
OHD_TC1_154
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3F)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T14
native IFP available
 T14
selection_import_t14
 0.776 1.000 0.360 native_similarity final_rank_score -22.286 -0.963874 11 7 Pose
OHD_TC1_151
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(F)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T14
native IFP available
 T14
selection_import_t14
 0.760 1.000 0.315 native_similarity final_rank_score -22.222 -0.81193 11 6 Pose
OHD_TC1_150
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T19
native IFP available
 T19
selection_import_t19
 0.756 1.000 0.302 native_similarity final_rank_score -29.5956 -1.25072 19 6 Pose
OHD_TC1_152
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(C)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T19
native IFP available
 T19
selection_import_t19
 0.756 1.000 0.302 native_similarity final_rank_score -30.1454 -1.24882 19 6 Pose
OHD_TC1_152
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(C)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T16
native IFP available
 T16
selection_import_t16
 0.747 1.000 0.276 native_similarity final_rank_score -22.7546 -0.843627 13 4 Pose
OHD_TC1_151
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(F)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T19
native IFP available
 T19
selection_import_t19
 0.734 1.000 0.240 native_similarity final_rank_score -31.0795 -1.16052 18 6 Pose
OHD_TC1_152
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(C)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T18
native IFP available
 T18
selection_import_t18
 0.727 1.000 0.221 native_similarity final_rank_score -16.4952 -0.76037 11 6 Pose
OHD_TC1_153
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(OC)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T19
native IFP available
 T19
selection_import_t19
 0.726 1.000 0.218 native_similarity final_rank_score -33.1537 -1.13519 17 6 Pose
OHD_TC1_154
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3F)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
 T19
native IFP available
 T19
selection_import_t19
 0.711 1.000 0.173 native_similarity final_rank_score -33.2525 -1.15707 19 6 Pose