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 | T19 | T20 |
|---|---|---|---|---|---|
|
ulfkktlib_1027
[H]N(Cc1ccccc1)C(=O)c1cnn(-c2ccccc2)c1[C@@H]1CC(=O)N(c2ccccc2)C1
|
0.812 | 0.768 | 2 | 0.72 | 0.81 |
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_1027 [H]N(Cc1ccccc1)C(=O)c1cnn(-c2ccccc2)c1[C@@H]1CC(=O)N(c2ccccc2)C1 |
T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -18.493 | -0.603704 | 13 | 3 | Pose |
| ulfkktlib_1027 [H]N(Cc1ccccc1)C(=O)c1cnn(-c2ccccc2)c1[C@@H]1CC(=O)N(c2ccccc2)C1 |
T19 native IFP available |
T19 selection_import_t19 |
0.723 | 1.000 | 0.209 | native_similarity | final_rank_score | -34.5406 | -1.08499 | 22 | 6 | Pose |