2 compounds in matrix
6 best compound-target hits listed
6 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 | T08 | T09 | T13 | T14 | T15 |
|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_184 | 0.896 | 0.861 | 3 | 0.85 | 0.90 | 0.83 | |||
| KB_Leish_184 | 0.888 | 0.806 | 3 | 0.89 | 0.77 | 0.76 |
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_184 | T08 native IFP available |
T08 selection_import_t08 |
0.896 | 1.000 | 0.703 | native_similarity | final_rank_score | -31.8585 | -1.40194 | 17 | 9 | Pose |
| KB_Leish_184 | T13 native IFP available |
T13 selection_import_t13 |
0.888 | 1.000 | 0.679 | native_similarity | final_rank_score | -31.6886 | -1.28941 | 18 | 11 | Pose |
| KB_Leish_184 | T07 native IFP available |
T07 selection_import_t07 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -32.5369 | -1.31279 | 16 | 11 | Pose |
| KB_Leish_184 | T09 native IFP available |
T09 selection_import_t09 |
0.833 | 1.000 | 0.524 | native_similarity | final_rank_score | -29.7332 | -1.21402 | 18 | 4 | Pose |
| KB_Leish_184 | T14 native IFP available |
T14 selection_import_t14 |
0.774 | 1.000 | 0.356 | native_similarity | final_rank_score | -21.2317 | -0.908428 | 10 | 5 | Pose |
| KB_Leish_184 | T15 native IFP available |
T15 selection_import_t15 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -23.268 | -0.99322 | 14 | 5 | Pose |