2 compounds in matrix
4 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 | T07 | T10 | T17 | T20 |
|---|---|---|---|---|---|---|---|
| KB_Leish_55 | 0.962 | 0.889 | 2 | 0.82 | 0.96 | ||
| KB_Leish_55 | 0.902 | 0.854 | 2 | 0.81 | 0.90 |
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_55 | T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -13.3191 | -0.812144 | 11 | 3 | Pose |
| KB_Leish_55 | T10 native IFP available |
T10 selection_import_t10 |
0.902 | 1.000 | 0.720 | native_similarity | final_rank_score | -20.2747 | -1.01699 | 17 | 10 | Pose |
| KB_Leish_55 | T17 native IFP available |
T17 selection_import_t17 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -20.7567 | -0.97446 | 16 | 2 | Pose |
| KB_Leish_55 | T07 native IFP available |
T07 selection_import_t07 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -24.9001 | -1.25534 | 15 | 2 | Pose |