2 compounds in matrix
7 best compound-target hits listed
7 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.
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_67 [H][n+]1ccc(N2CCN(C(=O)c3cccc(-c4cccnc4)c3)CC2)nc1N(C)[C@H]1CC[N@+]([H])(C)CC1 |
T20 native IFP available |
T20 selection_import_t20 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -22.4332 | -0.545176 | 10 | 2 | Pose |
| KB_HAT_67 [H][n+]1ccc(N2CCN(C(=O)c3cccc(-c4cccnc4)c3)CC2)nc1N(C)[C@H]1CC[N@+]([H])(C)CC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -25.367 | -0.76336 | 18 | 2 | Pose |
| KB_HAT_67 [H][n+]1ccc(N2CCN(C(=O)c3cccc(-c4cccnc4)c3)CC2)nc1N(C)[C@H]1CC[N@+]([H])(C)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -28.9895 | -0.786359 | 19 | 3 | Pose |
| KB_HAT_67 [H][n+]1ccc(N2CCN(C(=O)c3cccc(-c4cccnc4)c3)CC2)nc1N(C)[C@H]1CC[N@+]([H])(C)CC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -26.8363 | -0.832458 | 15 | 3 | Pose |
| KB_HAT_67 [H][n+]1ccc(N2CCN(C(=O)c3cccc(-c4cccnc4)c3)CC2)nc1N(C)[C@H]1CC[N@+]([H])(C)CC1 |
T08 native IFP available |
T08 selection_import_t08 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -30.8274 | -0.97212 | 17 | 2 | Pose |
| KB_HAT_67 [H][N@+]1(C)CC[C@H](N(C)c2nccc(N3CCN(C(=O)c4cccc(-c5cccnc5)c4)CC3)n2)CC1 |
T09 native IFP available |
T09 selection_import_t09 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -30.8426 | -0.792379 | 18 | 1 | Pose |
| KB_HAT_67 [H][n+]1ccc(N2CCN(C(=O)c3cccc(-c4cccnc4)c3)CC2)nc1N(C)[C@H]1CC[N@+]([H])(C)CC1 |
T17 native IFP available |
T17 selection_import_t17 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -24.6203 | -0.6505 | 17 | 3 | Pose |