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 | T01 | T02 | T12 |
|---|---|---|---|---|---|---|
| NMT-TY0966 | 0.899 | 0.837 | 2 | 0.77 | 0.90 | |
| NMT-TY0966 | 0.798 | 0.798 | 1 | 0.80 |
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-TY0966 | T12 native IFP available |
T12 selection_import_t12 |
0.899 | 1.000 | 0.713 | native_similarity | final_rank_score | -27.6557 | -1.03207 | 15 | 11 | Pose |
| NMT-TY0966 | T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -29.335 | -1.04703 | 16 | 5 | Pose |
| NMT-TY0966 | T01 native IFP available |
T01 selection_import_t01 |
0.775 | 1.000 | 0.357 | native_similarity | final_rank_score | -26.7422 | -1.03426 | 15 | 5 | Pose |