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 | T11 | T12 | T18 |
|---|---|---|---|---|---|---|
| NMT-TY0572 | 0.939 | 0.845 | 3 | 0.82 | 0.94 | 0.77 |
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-TY0572 | T12 native IFP available |
T12 selection_import_t12 |
0.939 | 1.000 | 0.826 | native_similarity | final_rank_score | -26.2765 | -1.10314 | 18 | 11 | Pose |
| NMT-TY0572 | T11 native IFP available |
T11 selection_import_t11 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -23.6434 | -1.05074 | 19 | 7 | Pose |
| NMT-TY0572 | T18 native IFP available |
T18 selection_import_t18 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -20.1198 | -1.01007 | 15 | 10 | Pose |