1 compounds in matrix
6 best compound-target hits listed
6 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 | T07 | T08 | T11 | T13 | T14 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| Z166606608 | 0.893 | 0.822 | 6 | 0.83 | 0.80 | 0.89 | 0.87 | 0.76 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z166606608 | T11 native IFP available |
T11 selection_import_t11 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -20.9719 | -0.962387 | 17 | 4 | Pose |
| Z166606608 | T13 native IFP available |
T13 selection_import_t13 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -30.3383 | -1.27485 | 17 | 9 | Pose |
| Z166606608 | T07 native IFP available |
T07 selection_import_t07 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -30.9336 | -1.27 | 13 | 7 | Pose |
| Z166606608 | T08 native IFP available |
T08 selection_import_t08 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -33.4974 | -1.31491 | 9 | 7 | Pose |
| Z166606608 | T22 native IFP available |
T22 selection_import_t22 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -27.863 | -1.16704 | 18 | 7 | Pose |
| Z166606608 | T14 native IFP available |
T14 selection_import_t14 |
0.757 | 1.000 | 0.306 | native_similarity | final_rank_score | -21.2001 | -0.874752 | 10 | 5 | Pose |