1 compounds in matrix
4 best compound-target hits listed
4 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 | T12 | T19 | T20 | T22 |
|---|---|---|---|---|---|---|---|
|
ulfkktlib_1360
[H]O[C@H](C)[C@@H](c1cnn(-c2ccc(-c3ccccc3)nn2)c1)N([H])C(=O)OCc1ccccc1
|
0.908 | 0.836 | 4 | 0.91 | 0.74 | 0.81 | 0.89 |
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_1360 [H]O[C@H](C)[C@@H](c1cnn(-c2ccc(-c3ccccc3)nn2)c1)N([H])C(=O)OCc1ccccc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -19.8327 | -0.946396 | 16 | 16 | Pose |
| ulfkktlib_1360 [H]O[C@H](C)[C@@H](c1cnn(-c2ccc(-c3ccccc3)nn2)c1)N([H])C(=O)OCc1ccccc1 |
T22 native IFP available |
T22 selection_import_t22 |
0.885 | 1.000 | 0.673 | native_similarity | final_rank_score | -27.3129 | -0.978273 | 24 | 10 | Pose |
| ulfkktlib_1360 [H]O[C@H](C)[C@@H](c1cnn(-c2ccc(-c3ccccc3)nn2)c1)N([H])C(=O)OCc1ccccc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -17.6731 | -0.63272 | 13 | 5 | Pose |
| ulfkktlib_1360 [H]O[C@H](C)[C@@H](c1cnn(-c2ccc(-c3ccccc3)nn2)c1)N([H])C(=O)OCc1ccccc1 |
T19 native IFP available |
T19 selection_import_t19 |
0.738 | 1.000 | 0.253 | native_similarity | final_rank_score | -35.2175 | -1.06853 | 20 | 8 | Pose |