2 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 | T04 | T05 | T07 | T08 |
|---|---|---|---|---|---|---|---|
| KB_chagas_32 | 0.856 | 0.847 | 3 | 0.85 | 0.86 | 0.83 | |
| KB_chagas_32 | 0.806 | 0.806 | 1 | 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_32 | T07 native IFP available |
T07 selection_import_t07 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -29.4868 | -1.12202 | 16 | 3 | Pose |
| KB_chagas_32 | T04 native IFP available |
T04 selection_import_t04 |
0.852 | 1.000 | 0.576 | native_similarity | final_rank_score | -19.8042 | -0.918241 | 14 | 4 | Pose |
| KB_chagas_32 | T08 native IFP available |
T08 selection_import_t08 |
0.833 | 1.000 | 0.523 | native_similarity | final_rank_score | -30.6719 | -1.28702 | 13 | 3 | Pose |
| KB_chagas_32 | T05 native IFP available |
T05 selection_import_t05 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -19.6211 | -1.05291 | 12 | 5 | Pose |