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 | T07 | T18 | T22 |
|---|---|---|---|---|---|---|
| KB_chagas_222 | 0.846 | 0.846 | 1 | 0.85 | ||
| KB_chagas_222 | 0.835 | 0.824 | 2 | 0.83 | 0.81 |
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_222 | T22 native IFP available |
T22 selection_import_t22 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -23.8772 | -0.980995 | 18 | 8 | Pose |
| KB_chagas_222 | T07 native IFP available |
T07 selection_import_t07 |
0.835 | 1.000 | 0.528 | native_similarity | final_rank_score | -32.0185 | -1.02333 | 16 | 5 | Pose |
| KB_chagas_222 | T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -17.4125 | -0.667911 | 14 | 3 | Pose |