3 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 | T12 | T13 | T17 |
|---|---|---|---|---|---|---|---|
| KB_chagas_109 | 0.882 | 0.882 | 1 | 0.88 | |||
| KB_chagas_109 | 0.877 | 0.861 | 2 | 0.84 | 0.88 | ||
| KB_chagas_109 | 0.706 | 0.706 | 1 | 0.71 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_109 | T12 native IFP available |
T12 selection_import_t12 |
0.882 | 1.000 | 0.663 | native_similarity | final_rank_score | -31.4714 | -0.984243 | 15 | 12 | Pose |
| KB_chagas_109 | T13 native IFP available |
T13 selection_import_t13 |
0.877 | 1.000 | 0.648 | native_similarity | final_rank_score | -20.3675 | -0.808605 | 21 | 13 | Pose |
| KB_chagas_109 | T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -27.1846 | -0.818134 | 15 | 5 | Pose |
| KB_chagas_109 | T17 native IFP available |
T17 selection_import_t17 |
0.706 | 1.000 | 0.159 | native_similarity | final_rank_score | -28.2245 | -0.788733 | 19 | 8 | Pose |