6 compounds in matrix
15 best compound-target hits listed
15 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 | T02 | T03 | T08 | T09 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_HAT_92
[H]N(C(=O)c1cn([H])c2ccc(S(=O)(=O)N([H])c3ccccc3C)cc2c1=O)[C@H]1CCC[C@H](C)[C@H]1C
|
0.909 | 0.840 | 5 | 0.86 | 0.81 | 0.91 | 0.77 | 0.85 | ||||||||||
|
KB_HAT_92
[H]N(C(=O)c1cn([H])c2ccc(S(=O)(=O)N([H])c3ccccc3C)cc2c1=O)[C@@H]1CCC[C@H](C)[C@H]1C
|
0.886 | 0.826 | 3 | 0.86 | 0.73 | 0.89 | ||||||||||||
|
KB_HAT_92
[H]N(C(=O)c1cn([H])c2ccc(S(=O)(=O)Nc3ccccc3C)cc2c1=O)[C@H]1CCC[C@@H](C)[C@@H]1C
|
0.873 | 0.835 | 3 | 0.82 | 0.81 | 0.87 | ||||||||||||
|
KB_HAT_92
[H]N(C(=O)c1cnc2ccc(S(=O)(=O)N([H])c3ccccc3C)cc2c1O)[C@H]1CCC[C@@H](C)[C@H]1C
|
0.843 | 0.816 | 2 | 0.84 | 0.79 | |||||||||||||
|
KB_HAT_92
[H]N(C(=O)c1cn([H])c2ccc(S(=O)(=O)Nc3ccccc3C)cc2c1=O)[C@@H]1CCC[C@H](C)[C@@H]1C
|
0.809 | 0.809 | 1 | 0.81 | ||||||||||||||
|
KB_HAT_92
[H]N(C(=O)c1cn([H])c2ccc(S(=O)(=O)N([H])c3ccccc3C)cc2c1=O)[C@@H]1CCC[C@@H](C)[C@H]1C
|
0.791 | 0.791 | 1 | 0.79 |
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_92 [H]N(C(=O)c1cn([H])c2ccc(S(=O)(=O)N([H])c3ccccc3C)cc2c1=O)[C@H]1CCC[C@H](C)[C@H]1C |
T17 native IFP available |
T17 selection_import_t17 |
0.909 | 1.000 | 0.740 | native_similarity | final_rank_score | -21.6774 | -0.721886 | 19 | 5 | Pose |
| KB_HAT_92 [H]N(C(=O)c1cn([H])c2ccc(S(=O)(=O)N([H])c3ccccc3C)cc2c1=O)[C@@H]1CCC[C@H](C)[C@H]1C |
T20 native IFP available |
T20 selection_import_t20 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -20.7114 | -0.62692 | 14 | 5 | Pose |
| KB_HAT_92 [H]N(C(=O)c1cn([H])c2ccc(S(=O)(=O)Nc3ccccc3C)cc2c1=O)[C@H]1CCC[C@@H](C)[C@@H]1C |
T21 native IFP available |
T21 selection_import_t21 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -21.8669 | -0.730726 | 17 | 7 | Pose |
| KB_HAT_92 [H]N(C(=O)c1cn([H])c2ccc(S(=O)(=O)N([H])c3ccccc3C)cc2c1=O)[C@H]1CCC[C@H](C)[C@H]1C |
T03 native IFP available |
T03 selection_import_t03 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -25.9633 | -0.830144 | 17 | 3 | Pose |
| KB_HAT_92 [H]N(C(=O)c1cn([H])c2ccc(S(=O)(=O)N([H])c3ccccc3C)cc2c1=O)[C@@H]1CCC[C@H](C)[C@H]1C |
T13 native IFP available |
T13 selection_import_t13 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -33.0429 | -0.962786 | 22 | 9 | Pose |
| KB_HAT_92 [H]N(C(=O)c1cn([H])c2ccc(S(=O)(=O)N([H])c3ccccc3C)cc2c1=O)[C@H]1CCC[C@H](C)[C@H]1C |
T22 native IFP available |
T22 selection_import_t22 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -27.5441 | -0.938024 | 23 | 9 | Pose |
| KB_HAT_92 [H]N(C(=O)c1cnc2ccc(S(=O)(=O)N([H])c3ccccc3C)cc2c1O)[C@H]1CCC[C@@H](C)[C@H]1C |
T08 native IFP available |
T08 selection_import_t08 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -34.0856 | -1.04789 | 17 | 4 | Pose |
| KB_HAT_92 [H]N(C(=O)c1cn([H])c2ccc(S(=O)(=O)Nc3ccccc3C)cc2c1=O)[C@H]1CCC[C@@H](C)[C@@H]1C |
T01 native IFP available |
T01 selection_import_t01 |
0.820 | 1.000 | 0.487 | native_similarity | final_rank_score | -24.2148 | -0.859196 | 16 | 4 | Pose |
| KB_HAT_92 [H]N(C(=O)c1cn([H])c2ccc(S(=O)(=O)Nc3ccccc3C)cc2c1=O)[C@H]1CCC[C@@H](C)[C@@H]1C |
T15 native IFP available |
T15 selection_import_t15 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -24.882 | -0.773922 | 14 | 4 | Pose |
| KB_HAT_92 [H]N(C(=O)c1cn([H])c2ccc(S(=O)(=O)N([H])c3ccccc3C)cc2c1=O)[C@H]1CCC[C@H](C)[C@H]1C |
T14 native IFP available |
T14 selection_import_t14 |
0.810 | 1.000 | 0.458 | native_similarity | final_rank_score | -24.828 | -0.72695 | 11 | 7 | Pose |
| KB_HAT_92 [H]N(C(=O)c1cn([H])c2ccc(S(=O)(=O)Nc3ccccc3C)cc2c1=O)[C@@H]1CCC[C@H](C)[C@@H]1C |
T09 native IFP available |
T09 selection_import_t09 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -27.5621 | -0.7968 | 19 | 4 | Pose |
| KB_HAT_92 [H]N(C(=O)c1cn([H])c2ccc(S(=O)(=O)N([H])c3ccccc3C)cc2c1=O)[C@@H]1CCC[C@@H](C)[C@H]1C |
T02 native IFP available |
T02 selection_import_t02 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -23.9915 | -0.814986 | 16 | 1 | Pose |
| KB_HAT_92 [H]N(C(=O)c1cnc2ccc(S(=O)(=O)N([H])c3ccccc3C)cc2c1O)[C@H]1CCC[C@@H](C)[C@H]1C |
T16 native IFP available |
T16 selection_import_t16 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -23.0752 | -0.701326 | 12 | 5 | Pose |
| KB_HAT_92 [H]N(C(=O)c1cn([H])c2ccc(S(=O)(=O)N([H])c3ccccc3C)cc2c1=O)[C@H]1CCC[C@H](C)[C@H]1C |
T18 native IFP available |
T18 selection_import_t18 |
0.766 | 1.000 | 0.330 | native_similarity | final_rank_score | -19.8302 | -0.657716 | 17 | 5 | Pose |
| KB_HAT_92 [H]N(C(=O)c1cn([H])c2ccc(S(=O)(=O)N([H])c3ccccc3C)cc2c1=O)[C@@H]1CCC[C@H](C)[C@H]1C |
T19 native IFP available |
T19 selection_import_t19 |
0.734 | 1.000 | 0.240 | native_similarity | final_rank_score | -28.517 | -0.996843 | 18 | 8 | Pose |