1 compounds in matrix
2 best compound-target hits listed
2 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 | T03 | T19 |
|---|---|---|---|---|---|
|
ulfkktlib_1610
[H]N(CCc1ccccc1)C(=O)c1cnn(-c2ccccc2)c1[C@@H]1CC(=O)N(c2ccccc2)C1
|
0.814 | 0.769 | 2 | 0.81 | 0.72 |
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_1610 [H]N(CCc1ccccc1)C(=O)c1cnn(-c2ccccc2)c1[C@@H]1CC(=O)N(c2ccccc2)C1 |
T03 native IFP available |
T03 selection_import_t03 |
0.814 | 1.000 | 0.469 | native_similarity | final_rank_score | -15.9024 | -0.778223 | 13 | 3 | Pose |
| ulfkktlib_1610 [H]N(CCc1ccccc1)C(=O)c1cnn(-c2ccccc2)c1[C@@H]1CC(=O)N(c2ccccc2)C1 |
T19 native IFP available |
T19 selection_import_t19 |
0.724 | 1.000 | 0.211 | native_similarity | final_rank_score | -27.3005 | -0.938548 | 21 | 5 | Pose |