1 compounds in matrix
5 best compound-target hits listed
5 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 | T04 | T07 | T08 | T09 |
|---|---|---|---|---|---|---|---|---|
| Z16286645 | 0.878 | 0.839 | 5 | 0.88 | 0.81 | 0.82 | 0.84 | 0.85 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z16286645 | T03 native IFP available |
T03 selection_import_t03 |
0.878 | 1.000 | 0.651 | native_similarity | final_rank_score | -26.1282 | -0.827882 | 18 | 3 | Pose |
| Z16286645 | T09 native IFP available |
T09 selection_import_t09 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -25.9045 | -0.818729 | 17 | 4 | Pose |
| Z16286645 | T08 native IFP available |
T08 selection_import_t08 |
0.836 | 1.000 | 0.531 | native_similarity | final_rank_score | -31.4549 | -1.01865 | 17 | 6 | Pose |
| Z16286645 | T07 native IFP available |
T07 selection_import_t07 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -30.6887 | -0.982056 | 17 | 2 | Pose |
| Z16286645 | T04 native IFP available |
T04 selection_import_t04 |
0.808 | 1.000 | 0.452 | native_similarity | final_rank_score | -17.9142 | -0.869278 | 14 | 5 | Pose |