2 compounds in matrix
3 best compound-target hits listed
3 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 | T11 | T13 | T18 |
|---|---|---|---|---|---|---|
|
ulfkktlib_188
[H]N(CCC1=C(C)C(C)(C)CC1)C(=O)[C@@H](Cc1cn([H])c2ccccc12)N([H])[H]
|
0.904 | 0.870 | 2 | 0.90 | 0.84 | |
|
ulfkktlib_188
[H]N(CCC1=C(C)C(C)(C)CC1)C(=O)[C@@H](Cc1cn([H])c2ccccc12)[N+]([H])([H])[H]
|
0.758 | 0.758 | 1 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_188 [H]N(CCC1=C(C)C(C)(C)CC1)C(=O)[C@@H](Cc1cn([H])c2ccccc12)N([H])[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -23.601 | -1.07848 | 14 | 8 | Pose |
| ulfkktlib_188 [H]N(CCC1=C(C)C(C)(C)CC1)C(=O)[C@@H](Cc1cn([H])c2ccccc12)N([H])[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.836 | 1.000 | 0.533 | native_similarity | final_rank_score | -25.0322 | -1.12381 | 17 | 6 | Pose |
| ulfkktlib_188 [H]N(CCC1=C(C)C(C)(C)CC1)C(=O)[C@@H](Cc1cn([H])c2ccccc12)[N+]([H])([H])[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -15.444 | -0.918329 | 13 | 6 | Pose |