1 compounds in matrix
9 best compound-target hits listed
9 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 | T08 | T09 | T10 | T11 | T18 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_HAT_181
[H]N(c1ccc(S(=O)(=O)N([H])[H])cc1)c1nccc(-c2cnn3ncccc23)n1
|
0.957 | 0.884 | 9 | 0.91 | 0.85 | 0.86 | 0.86 | 0.91 | 0.96 | 0.88 | 0.78 | 0.95 |
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_181 [H]N(c1ccc(S(=O)(=O)N([H])[H])cc1)c1nccc(-c2cnn3ncccc23)n1 |
T10 native IFP available |
T10 selection_import_t10 |
0.957 | 1.000 | 0.877 | native_similarity | final_rank_score | -21.9275 | -1.03292 | 16 | 13 | Pose |
| KB_HAT_181 [H]N(c1ccc(S(=O)(=O)N([H])[H])cc1)c1nccc(-c2cnn3ncccc23)n1 |
T22 native IFP available |
T22 selection_import_t22 |
0.953 | 1.000 | 0.865 | native_similarity | final_rank_score | -32.4281 | -1.32151 | 23 | 13 | Pose |
| KB_HAT_181 [H]N(c1ccc(S(=O)(=O)N([H])[H])cc1)c1nccc(-c2cnn3ncccc23)n1 |
T09 native IFP available |
T09 selection_import_t09 |
0.907 | 1.000 | 0.733 | native_similarity | final_rank_score | -25.6628 | -1.01508 | 16 | 7 | Pose |
| KB_HAT_181 [H]N(c1ccc(S(=O)(=O)N([H])[H])cc1)c1nccc(-c2cnn3ncccc23)n1 |
T01 native IFP available |
T01 selection_import_t01 |
0.906 | 1.000 | 0.732 | native_similarity | final_rank_score | -23.1832 | -1.0168 | 18 | 5 | Pose |
| KB_HAT_181 [H]N(c1ccc(S(=O)(=O)N([H])[H])cc1)c1nccc(-c2cnn3ncccc23)n1 |
T11 native IFP available |
T11 selection_import_t11 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -18.0641 | -0.980049 | 16 | 5 | Pose |
| KB_HAT_181 [H]N(c1ccc(S(=O)(=O)N([H])[H])cc1)c1nccc(-c2cnn3ncccc23)n1 |
T08 native IFP available |
T08 selection_import_t08 |
0.862 | 1.000 | 0.607 | native_similarity | final_rank_score | -30.942 | -1.34289 | 20 | 5 | Pose |
| KB_HAT_181 [H]N(c1ccc(S(=O)(=O)N([H])[H])cc1)c1nccc(-c2cnn3ncccc23)n1 |
T05 native IFP available |
T05 selection_import_t05 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -29.9812 | -1.16496 | 12 | 11 | Pose |
| KB_HAT_181 [H]N(c1ccc(S(=O)(=O)N([H])[H])cc1)c1nccc(-c2cnn3ncccc23)n1 |
T04 native IFP available |
T04 selection_import_t04 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -20.7112 | -1.08422 | 12 | 3 | Pose |
| KB_HAT_181 [H]N(c1ccc(S(=O)(=O)N([H])[H])cc1)c1nccc(-c2cnn3ncccc23)n1 |
T18 native IFP available |
T18 selection_import_t18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -14.3909 | -0.799775 | 12 | 4 | Pose |