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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10 compounds in matrix 15 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 T02T06T07T08T09T11T12T14T15T18T19T20T21
KB_chagas_179
[H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])C2CCCCC2)nc2c1ccn2[H]
 0.936 0.903 2 0.87 0.94
KB_chagas_17
[H]N(C[C@H](c1cccnc1)[N@@+]1([H])CCc2ccccc2C1)C(=O)C(=O)N([H])c1cccc(Cl)c1
 0.914 0.835 2 0.91 0.76
KB_chagas_179
[H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])C2CCCCC2)[n+]([H])c2c1ccn2[H]
 0.905 0.905 1 0.90
KB_chagas_170
[H]N1C(=O)CS[C@@H](c2ccc(OCc3ccccc3F)cc2)c2c(C)nn([H])c21
 0.897 0.897 1 0.90
KB_chagas_176
[H]N(CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccc(OC)cc1)C(=O)C1CCC1
 0.886 0.886 1 0.89
KB_chagas_174
[H]n1c(C)c(Cc2c(C)n([H])c3ccccc3c2=O)c(=O)c2ccccc21
 0.869 0.854 2 0.87 0.84
KB_chagas_173
[H][N+]([H])(Cc1ccc(C)c(F)c1)C1CCN(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)CC1
 0.849 0.808 2 0.85 0.77
KB_chagas_17
[H]N(C[C@@H](c1cccnc1)[N@@+]1([H])CCc2ccccc2C1)C(=O)C(=O)N([H])c1cccc(Cl)c1
 0.819 0.816 2 0.82 0.81
KB_chagas_17
[H]N(C[C@H](c1cccnc1)N1CCc2ccccc2C1)C(=O)C(=O)N([H])c1cccc(Cl)c1
 0.812 0.812 1 0.81
KB_chagas_173
[H][N+]([H])(Cc1ccc(C)c(F)c1)[C@H]1CC[N@@+]([H])(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)CC1
 0.780 0.780 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
KB_chagas_179
[H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])C2CCCCC2)nc2c1ccn2[H]
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.936 1.000 0.817 native_similarity final_rank_score -9.9252 -0.689237 10 5 Pose
KB_chagas_17
[H]N(C[C@H](c1cccnc1)[N@@+]1([H])CCc2ccccc2C1)C(=O)C(=O)N([H])c1cccc(Cl)c1
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.914 1.000 0.753 native_similarity final_rank_score -19.3156 -0.721115 15 3 Pose
KB_chagas_179
[H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])C2CCCCC2)[n+]([H])c2c1ccn2[H]
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.905 1.000 0.728 native_similarity final_rank_score -17.9529 -0.847114 18 10 Pose
KB_chagas_170
[H]N1C(=O)CS[C@@H](c2ccc(OCc3ccccc3F)cc2)c2c(C)nn([H])c21
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.897 1.000 0.707 native_similarity final_rank_score -21.4344 -0.942637 19 6 Pose
KB_chagas_176
[H]N(CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccc(OC)cc1)C(=O)C1CCC1
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.886 1.000 0.675 native_similarity final_rank_score -12.8683 -0.487061 14 1 Pose
KB_chagas_179
[H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])C2CCCCC2)nc2c1ccn2[H]
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.871 1.000 0.631 native_similarity final_rank_score -28.5378 -1.24528 17 7 Pose
KB_chagas_174
[H]n1c(C)c(Cc2c(C)n([H])c3ccccc3c2=O)c(=O)c2ccccc21
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.869 1.000 0.627 native_similarity final_rank_score -25.8666 -1.04547 17 1 Pose
KB_chagas_173
[H][N+]([H])(Cc1ccc(C)c(F)c1)C1CCN(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)CC1
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.849 1.000 0.568 native_similarity final_rank_score -28.7327 -1.00893 16 2 Pose
KB_chagas_174
[H]n1c(C)c(Cc2c(C)n([H])c3ccccc3c2=O)c(=O)c2ccccc21
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.838 1.000 0.537 native_similarity final_rank_score -23.8919 -0.972607 16 2 Pose
KB_chagas_17
[H]N(C[C@@H](c1cccnc1)[N@@+]1([H])CCc2ccccc2C1)C(=O)C(=O)N([H])c1cccc(Cl)c1
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.819 1.000 0.484 native_similarity final_rank_score -20.9435 -0.823755 18 3 Pose
KB_chagas_17
[H]N(C[C@@H](c1cccnc1)[N@@+]1([H])CCc2ccccc2C1)C(=O)C(=O)N([H])c1cccc(Cl)c1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.813 1.000 0.466 native_similarity final_rank_score -15.8207 -0.660509 14 2 Pose
KB_chagas_17
[H]N(C[C@H](c1cccnc1)N1CCc2ccccc2C1)C(=O)C(=O)N([H])c1cccc(Cl)c1
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.812 1.000 0.464 native_similarity final_rank_score -17.3203 -0.779039 18 2 Pose
KB_chagas_173
[H][N+]([H])(Cc1ccc(C)c(F)c1)[C@H]1CC[N@@+]([H])(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)CC1
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 0.780 1.000 0.372 native_similarity final_rank_score -12.2738 -0.601445 14 1 Pose
KB_chagas_173
[H][N+]([H])(Cc1ccc(C)c(F)c1)C1CCN(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)CC1
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.768 1.000 0.337 native_similarity final_rank_score -21.3724 -0.666991 10 3 Pose
KB_chagas_17
[H]N(C[C@H](c1cccnc1)[N@@+]1([H])CCc2ccccc2C1)C(=O)C(=O)N([H])c1cccc(Cl)c1
 T19
native IFP available
 T19
dockmulti_91311c650f2e_T19
 0.755 1.000 0.301 native_similarity final_rank_score -22.1683 -0.849871 15 4 Pose