2 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 | T02 | T11 | T21 |
|---|---|---|---|---|---|---|
| KB_chagas_199 | 0.858 | 0.857 | 2 | 0.86 | 0.86 | |
| KB_chagas_199 | 0.838 | 0.838 | 1 | 0.84 |
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_199 | T21 native IFP available |
T21 selection_import_t21 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -22.5449 | -0.704711 | 17 | 8 | Pose |
| KB_chagas_199 | T11 native IFP available |
T11 selection_import_t11 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -22.8544 | -0.70393 | 19 | 3 | Pose |
| KB_chagas_199 | T02 native IFP available |
T02 selection_import_t02 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -25.8206 | -0.778071 | 19 | 1 | Pose |