5 compounds in matrix
7 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 | T05 | T08 | T11 | T12 |
|---|---|---|---|---|---|---|---|
| KB_chagas_83 | 0.908 | 0.908 | 1 | 0.91 | |||
| KB_chagas_8 | 0.895 | 0.862 | 2 | 0.83 | 0.90 | ||
| KB_chagas_85 | 0.890 | 0.890 | 1 | 0.89 | |||
| KB_chagas_82 | 0.871 | 0.862 | 2 | 0.85 | 0.87 | ||
| KB_chagas_81 | 0.862 | 0.862 | 1 | 0.86 |
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_83 | T05 native IFP available |
T05 selection_import_t05 |
0.908 | 1.000 | 0.736 | native_similarity | final_rank_score | -23.1939 | -0.975581 | 14 | 6 | Pose |
| KB_chagas_8 | T08 native IFP available |
T08 selection_import_t08 |
0.895 | 1.000 | 0.701 | native_similarity | final_rank_score | -33.588 | -1.29835 | 15 | 5 | Pose |
| KB_chagas_85 | T11 native IFP available |
T11 selection_import_t11 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -21.6742 | -1.02924 | 14 | 7 | Pose |
| KB_chagas_82 | T12 native IFP available |
T12 selection_import_t12 |
0.871 | 1.000 | 0.631 | native_similarity | final_rank_score | -23.6585 | -1.16852 | 19 | 6 | Pose |
| KB_chagas_81 | T11 native IFP available |
T11 selection_import_t11 |
0.862 | 1.000 | 0.607 | native_similarity | final_rank_score | -23.3701 | -0.815586 | 15 | 7 | Pose |
| KB_chagas_82 | T11 native IFP available |
T11 selection_import_t11 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -20.4819 | -1.03094 | 13 | 5 | Pose |
| KB_chagas_8 | T05 native IFP available |
T05 selection_import_t05 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -25.9782 | -1.11804 | 11 | 6 | Pose |