9 compounds in matrix
22 best compound-target hits listed
16 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 | T01 | T04 | T05 | T06 | T07 | T08 | T09 | T10 | T11 | T15 | T16 | T17 | T18 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_HAT_125
[H]O[C@H]1CC[C@H](N([H])c2nc(Cc3ccccc3)cc(N([H])c3ncc(C)s3)n2)CC1
|
0.936 | 0.841 | 7 | 0.81 | 0.91 | 0.80 | 0.79 | 0.73 | 0.94 | 0.90 | |||||||||
|
KB_HAT_121
[H]N(C(=O)c1csc(-c2cccs2)n1)[C@@H](CC(C)C)C(=O)N([H])C1(C#N)CC1
|
0.869 | 0.846 | 2 | 0.82 | 0.87 | ||||||||||||||
|
KB_HAT_124
[H]N(c1ccccc1S(=O)(=O)N([H])C)c1nc(N([H])c2ccnn2C)ncc1Cl
|
0.865 | 0.865 | 1 | 0.86 | |||||||||||||||
|
KB_HAT_12
[H]N(CCc1csc(-c2ccc(F)cc2)n1)C(=O)c1ccco1
|
0.860 | 0.860 | 1 | 0.86 | |||||||||||||||
|
KB_HAT_129
O=C1CN(Cc2ccco2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1
|
0.848 | 0.848 | 1 | 0.85 | |||||||||||||||
|
KB_HAT_128
[H]N([H])Cc1csc(N([H])c2cc(Oc3ccccc3)ncn2)n1
|
0.843 | 0.796 | 2 | 0.84 | 0.75 | ||||||||||||||
|
KB_HAT_128
[H]N(c1cc(Oc2ccccc2)ncn1)c1nc(C[N+]([H])([H])[H])cs1
|
0.842 | 0.782 | 4 | 0.84 | 0.82 | 0.77 | 0.69 | ||||||||||||
|
KB_HAT_126
[H]N(C(=O)c1ccccc1N([H])C(=O)c1ccoc1C)c1nccs1
|
0.832 | 0.818 | 3 | 0.83 | 0.81 | 0.82 | |||||||||||||
|
KB_HAT_122
[H]N(C(C)=O)c1cccc(N([H])c2ncnc3ncn([H])c23)c1
|
0.755 | 0.755 | 1 | 0.75 |
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.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_125 [H]O[C@H]1CC[C@H](N([H])c2nc(Cc3ccccc3)cc(N([H])c3ncc(C)s3)n2)CC1 |
T20 native IFP available |
T20 selection_import_t20 |
0.936 | 1.000 | 0.817 | native_similarity | final_rank_score | -21.8705 | -0.696089 | 10 | 5 | Pose |
| KB_HAT_125 [H]O[C@H]1CC[C@H](N([H])c2nc(Cc3ccccc3)cc(N([H])c3ncc(C)s3)n2)CC1 |
T10 native IFP available |
T10 selection_import_t10 |
0.906 | 1.000 | 0.731 | native_similarity | final_rank_score | -27.6672 | -0.89143 | 15 | 10 | Pose |
| KB_HAT_125 [H]O[C@H]1CC[C@H](N([H])c2nc(Cc3ccccc3)cc(N([H])c3ncc(C)s3)n2)CC1 |
T21 native IFP available |
T21 selection_import_t21 |
0.904 | 1.000 | 0.726 | native_similarity | final_rank_score | -30.0238 | -0.98876 | 18 | 10 | Pose |
| KB_HAT_121 [H]N(C(=O)c1csc(-c2cccs2)n1)[C@@H](CC(C)C)C(=O)N([H])C1(C#N)CC1 |
T08 native IFP available |
T08 selection_import_t08 |
0.869 | 1.000 | 0.625 | native_similarity | final_rank_score | -27.4513 | -1.26361 | 18 | 6 | Pose |
| KB_HAT_124 [H]N(c1ccccc1S(=O)(=O)N([H])C)c1nc(N([H])c2ccnn2C)ncc1Cl |
T06 native IFP available |
T06 selection_import_t06 |
0.865 | 1.000 | 0.614 | native_similarity | final_rank_score | -16.8535 | -0.875331 | 19 | 1 | Pose |
| KB_HAT_12 [H]N(CCc1csc(-c2ccc(F)cc2)n1)C(=O)c1ccco1 |
T04 native IFP available |
T04 selection_import_t04 |
0.860 | 1.000 | 0.599 | native_similarity | final_rank_score | -20.2467 | -1.10641 | 13 | 2 | Pose |
| KB_HAT_129 O=C1CN(Cc2ccco2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -32.0657 | -1.29034 | 14 | 5 | Pose |
| KB_HAT_128 [H]N([H])Cc1csc(N([H])c2cc(Oc3ccccc3)ncn2)n1 |
T11 native IFP available |
T11 selection_import_t11 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -24.4842 | -1.26732 | 13 | 8 | Pose |
| KB_HAT_128 [H]N(c1cc(Oc2ccccc2)ncn1)c1nc(C[N+]([H])([H])[H])cs1 |
T07 native IFP available |
T07 selection_import_t07 |
0.842 | 1.000 | 0.549 | native_similarity | final_rank_score | -29.6335 | -1.48174 | 13 | 5 | Pose |
| KB_HAT_126 [H]N(C(=O)c1ccccc1N([H])C(=O)c1ccoc1C)c1nccs1 |
T05 native IFP available |
T05 selection_import_t05 |
0.832 | 1.000 | 0.521 | native_similarity | final_rank_score | -31.3104 | -1.29906 | 14 | 5 | Pose |
| KB_HAT_121 [H]N(C(=O)c1csc(-c2cccs2)n1)[C@@H](CC(C)C)C(=O)N([H])C1(C#N)CC1 |
T06 native IFP available |
T06 selection_import_t06 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -23.6431 | -0.954314 | 19 | 3 | Pose |
| KB_HAT_128 [H]N(c1cc(Oc2ccccc2)ncn1)c1nc(C[N+]([H])([H])[H])cs1 |
T09 native IFP available |
T09 selection_import_t09 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -23.9273 | -1.32703 | 15 | 5 | Pose |
| KB_HAT_126 [H]N(C(=O)c1ccccc1N([H])C(=O)c1ccoc1C)c1nccs1 |
T08 native IFP available |
T08 selection_import_t08 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -31.3124 | -1.393 | 16 | 5 | Pose |
| KB_HAT_125 [H]O[C@H]1CC[C@H](N([H])c2nc(Cc3ccccc3)cc(N([H])c3ncc(C)s3)n2)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.812 | 1.000 | 0.462 | native_similarity | final_rank_score | -30.4255 | -0.927371 | 16 | 4 | Pose |
| KB_HAT_126 [H]N(C(=O)c1ccccc1N([H])C(=O)c1ccoc1C)c1nccs1 |
T07 native IFP available |
T07 selection_import_t07 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -31.769 | -1.40509 | 15 | 5 | Pose |
| KB_HAT_125 [H]O[C@H]1CC[C@H](N([H])c2nc(Cc3ccccc3)cc(N([H])c3ncc(C)s3)n2)CC1 |
T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -27.7402 | -0.872416 | 16 | 3 | Pose |
| KB_HAT_125 [H]O[C@H]1CC[C@H](N([H])c2nc(Cc3ccccc3)cc(N([H])c3ncc(C)s3)n2)CC1 |
T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -23.9764 | -0.755315 | 15 | 6 | Pose |
| KB_HAT_128 [H]N(c1cc(Oc2ccccc2)ncn1)c1nc(C[N+]([H])([H])[H])cs1 |
T17 native IFP available |
T17 selection_import_t17 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -21.0006 | -1.06315 | 17 | 5 | Pose |
| KB_HAT_122 [H]N(C(C)=O)c1cccc(N([H])c2ncnc3ncn([H])c23)c1 |
T07 native IFP available |
T07 selection_import_t07 |
0.755 | 1.000 | 0.299 | native_similarity | final_rank_score | -27.195 | -1.54287 | 10 | 8 | Pose |
| KB_HAT_128 [H]N([H])Cc1csc(N([H])c2cc(Oc3ccccc3)ncn2)n1 |
T16 native IFP available |
T16 selection_import_t16 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -20.2453 | -1.15564 | 12 | 7 | Pose |
| KB_HAT_125 [H]O[C@H]1CC[C@H](N([H])c2nc(Cc3ccccc3)cc(N([H])c3ncc(C)s3)n2)CC1 |
T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.238 | native_similarity | final_rank_score | -42.7819 | -1.37236 | 19 | 9 | Pose |
| KB_HAT_128 [H]N(c1cc(Oc2ccccc2)ncn1)c1nc(C[N+]([H])([H])[H])cs1 |
T19 native IFP available |
T19 selection_import_t19 |
0.695 | 1.000 | 0.128 | native_similarity | final_rank_score | -32.1529 | -1.62284 | 18 | 8 | Pose |