1 compounds in matrix
4 best compound-target hits listed
4 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 | T11 | T17 | T18 |
|---|---|---|---|---|---|---|---|
| Z17189141 | 0.900 | 0.855 | 4 | 0.84 | 0.87 | 0.90 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z17189141 | T17 native IFP available |
T17 selection_import_t17 |
0.900 | 1.000 | 0.714 | native_similarity | final_rank_score | -24.0553 | -0.731352 | 16 | 5 | Pose |
| Z17189141 | T11 native IFP available |
T11 selection_import_t11 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -21.9245 | -0.759892 | 12 | 7 | Pose |
| Z17189141 | T03 native IFP available |
T03 selection_import_t03 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -29.3885 | -0.916476 | 15 | 3 | Pose |
| Z17189141 | T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -23.3663 | -0.703586 | 10 | 3 | Pose |