1 compounds in matrix
3 best compound-target hits listed
3 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 | T02 | T08 | T11 |
|---|---|---|---|---|---|---|
| KB_Leish_75 | 0.875 | 0.840 | 3 | 0.82 | 0.82 | 0.88 |
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_75 | T11 native IFP available |
T11 selection_import_t11 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -19.6105 | -0.761701 | 18 | 3 | Pose |
| KB_Leish_75 | T02 native IFP available |
T02 selection_import_t02 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -23.2037 | -0.767188 | 17 | 3 | Pose |
| KB_Leish_75 | T08 native IFP available |
T08 selection_import_t08 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -32.9605 | -1.05482 | 17 | 2 | Pose |