3 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 | T06 | T10 | T19 |
|---|---|---|---|---|---|---|
| KB_chagas_158 | 0.862 | 0.862 | 1 | 0.86 | ||
| KB_chagas_158 | 0.850 | 0.850 | 1 | 0.85 | ||
| KB_chagas_158 | 0.694 | 0.694 | 1 | 0.69 |
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_158 | T06 native IFP available |
T06 selection_import_t06 |
0.862 | 1.000 | 0.607 | native_similarity | final_rank_score | -20.2073 | -0.889492 | 18 | 2 | Pose |
| KB_chagas_158 | T10 native IFP available |
T10 selection_import_t10 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -21.8769 | -0.959608 | 13 | 10 | Pose |
| KB_chagas_158 | T19 native IFP available |
T19 selection_import_t19 |
0.694 | 1.000 | 0.127 | native_similarity | final_rank_score | -28.7579 | -1.27638 | 19 | 6 | Pose |