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 | T13 | T15 | T16 | T22 |
|---|---|---|---|---|---|---|---|
| KB_chagas_66 | 0.900 | 0.900 | 1 | 0.90 | |||
| KB_chagas_66 | 0.843 | 0.843 | 1 | 0.84 | |||
| KB_chagas_66 | 0.833 | 0.826 | 2 | 0.83 | 0.82 |
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_66 | T22 native IFP available |
T22 selection_import_t22 |
0.900 | 1.000 | 0.714 | native_similarity | final_rank_score | -30.5344 | -1.02671 | 26 | 8 | Pose |
| KB_chagas_66 | T16 native IFP available |
T16 selection_import_t16 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -21.8333 | -0.727388 | 15 | 3 | Pose |
| KB_chagas_66 | T13 native IFP available |
T13 selection_import_t13 |
0.833 | 1.000 | 0.522 | native_similarity | final_rank_score | -25.3467 | -0.924724 | 18 | 6 | Pose |
| KB_chagas_66 | T15 native IFP available |
T15 selection_import_t15 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -25.4487 | -0.785901 | 17 | 4 | Pose |