1 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 | T01 | T02 | T19 |
|---|---|---|---|---|---|---|
|
ulfkktlib_1614
O=C(c1cnn(-c2ccccc2)c1[C@H]1CC(=O)N(c2ccccc2)C1)N1CCOCC1
|
0.802 | 0.775 | 3 | 0.79 | 0.80 | 0.73 |
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_1614 O=C(c1cnn(-c2ccccc2)c1[C@H]1CC(=O)N(c2ccccc2)C1)N1CCOCC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -28.3907 | -0.874949 | 17 | 2 | Pose |
| ulfkktlib_1614 O=C(c1cnn(-c2ccccc2)c1[C@H]1CC(=O)N(c2ccccc2)C1)N1CCOCC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -27.4454 | -0.859808 | 16 | 2 | Pose |
| ulfkktlib_1614 O=C(c1cnn(-c2ccccc2)c1[C@H]1CC(=O)N(c2ccccc2)C1)N1CCOCC1 |
T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.236 | native_similarity | final_rank_score | -31.3351 | -1.07113 | 20 | 3 | Pose |