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 | T08 | T13 | T22 |
|---|---|---|---|---|---|---|
| NMT-TY0547 | 0.848 | 0.833 | 3 | 0.84 | 0.85 | 0.81 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0547 | T13 native IFP available |
T13 selection_import_t13 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -25.0477 | -1.28992 | 18 | 14 | Pose |
| NMT-TY0547 | T08 native IFP available |
T08 selection_import_t08 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -32.4771 | -1.47118 | 12 | 9 | Pose |
| NMT-TY0547 | T22 native IFP available |
T22 selection_import_t22 |
0.809 | 1.000 | 0.455 | native_similarity | final_rank_score | -28.7036 | -1.40206 | 20 | 16 | Pose |