2 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 | T05 | T08 | T12 |
|---|---|---|---|---|---|---|
| KB_Leish_88 | 0.859 | 0.844 | 2 | 0.83 | 0.86 | |
| KB_Leish_88 | 0.841 | 0.841 | 1 | 0.84 |
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_88 | T12 native IFP available |
T12 selection_import_t12 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -28.5339 | -1.22625 | 15 | 11 | Pose |
| KB_Leish_88 | T08 native IFP available |
T08 selection_import_t08 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -31.6879 | -1.442 | 15 | 6 | Pose |
| KB_Leish_88 | T05 native IFP available |
T05 selection_import_t05 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -32.9251 | -1.44048 | 11 | 4 | Pose |