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 | T05 | T12 | T18 |
|---|---|---|---|---|---|---|
| KB_chagas_161 | 0.904 | 0.904 | 1 | 0.90 | ||
| KB_chagas_161 | 0.836 | 0.797 | 2 | 0.84 | 0.76 |
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_161 | T12 native IFP available |
T12 selection_import_t12 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -19.1012 | -1.14106 | 17 | 9 | Pose |
| KB_chagas_161 | T05 native IFP available |
T05 selection_import_t05 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -26.2951 | -1.20901 | 13 | 5 | Pose |
| KB_chagas_161 | T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -15.7142 | -0.91455 | 13 | 5 | Pose |