2 compounds in matrix
5 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 | T09 | T10 | T13 |
|---|---|---|---|---|---|---|---|
| Z19456393 | 0.887 | 0.887 | 1 | 0.89 | |||
| KB_Leish_105 | 0.880 | 0.834 | 4 | 0.82 | 0.76 | 0.88 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19456393 | T10 native IFP available |
T10 selection_import_t10 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -25.2748 | -0.88238 | 16 | 10 | Pose |
| KB_Leish_105 | T13 native IFP available |
T13 selection_import_t13 |
0.880 | 1.000 | 0.658 | native_similarity | final_rank_score | -23.5227 | -0.964269 | 20 | 7 | Pose |
| KB_Leish_105 | T10 native IFP available |
T10 selection_import_t10 |
0.879 | 1.000 | 0.655 | native_similarity | final_rank_score | -24.0864 | -0.933988 | 14 | 11 | Pose |
| KB_Leish_105 | T07 native IFP available |
T07 selection_import_t07 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -20.459 | -1.07679 | 18 | 3 | Pose |
| KB_Leish_105 | T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.304 | native_similarity | final_rank_score | -23.2884 | -0.88212 | 13 | 7 | Pose |