2 compounds in matrix
5 best compound-target hits listed
5 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 | T03 | T09 | T10 | T12 | T14 |
|---|---|---|---|---|---|---|---|---|
| KB_chagas_104 | 0.893 | 0.841 | 3 | 0.75 | 0.88 | 0.89 | ||
| KB_chagas_104 | 0.807 | 0.799 | 2 | 0.81 | 0.79 |
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_104 | T12 native IFP available |
T12 selection_import_t12 |
0.893 | 1.000 | 0.694 | native_similarity | final_rank_score | -35.638 | -1.04951 | 16 | 14 | Pose |
| KB_chagas_104 | T10 native IFP available |
T10 selection_import_t10 |
0.879 | 1.000 | 0.654 | native_similarity | final_rank_score | -23.198 | -0.724488 | 17 | 12 | Pose |
| KB_chagas_104 | T03 native IFP available |
T03 selection_import_t03 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -25.6379 | -0.863655 | 15 | 8 | Pose |
| KB_chagas_104 | T14 native IFP available |
T14 selection_import_t14 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -18.7369 | -0.630586 | 12 | 11 | Pose |
| KB_chagas_104 | T09 native IFP available |
T09 selection_import_t09 |
0.751 | 1.000 | 0.287 | native_similarity | final_rank_score | -23.1682 | -0.749158 | 13 | 5 | Pose |