2 compounds in matrix
8 best compound-target hits listed
8 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 | T05 | T09 | T10 | T11 | T12 | T14 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_47 | 0.922 | 0.826 | 6 | 0.81 | 0.77 | 0.87 | 0.81 | 0.92 | 0.78 | ||
| KB_Leish_47 | 0.826 | 0.800 | 2 | 0.83 | 0.77 |
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_Leish_47 | T12 native IFP available |
T12 selection_import_t12 |
0.922 | 1.000 | 0.776 | native_similarity | final_rank_score | -31.8453 | -1.11561 | 15 | 8 | Pose |
| KB_Leish_47 | T10 native IFP available |
T10 selection_import_t10 |
0.869 | 1.000 | 0.626 | native_similarity | final_rank_score | -29.501 | -1.08888 | 16 | 12 | Pose |
| KB_Leish_47 | T03 native IFP available |
T03 selection_import_t03 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -21.8282 | -1.15101 | 14 | 4 | Pose |
| KB_Leish_47 | T05 native IFP available |
T05 selection_import_t05 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -25.4341 | -1.16929 | 11 | 9 | Pose |
| KB_Leish_47 | T11 native IFP available |
T11 selection_import_t11 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -23.389 | -1.03637 | 15 | 4 | Pose |
| KB_Leish_47 | T14 native IFP available |
T14 selection_import_t14 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -21.6596 | -0.908923 | 11 | 4 | Pose |
| KB_Leish_47 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -22.0648 | -0.954874 | 14 | 6 | Pose |
| KB_Leish_47 | T09 native IFP available |
T09 selection_import_t09 |
0.771 | 1.000 | 0.347 | native_similarity | final_rank_score | -24.4039 | -1.21455 | 15 | 5 | Pose |