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 | T09 | T12 | T15 |
|---|---|---|---|---|---|---|
| NMT-TY0704 | 0.849 | 0.811 | 2 | 0.77 | 0.85 | |
| NMT-TY0704 | 0.804 | 0.804 | 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-TY0704 | T12 native IFP available |
T12 selection_import_t12 |
0.849 | 1.000 | 0.568 | native_similarity | final_rank_score | -21.3598 | -1.03553 | 14 | 10 | Pose |
| NMT-TY0704 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -22.7193 | -0.90437 | 16 | 12 | Pose |
| NMT-TY0704 | T09 native IFP available |
T09 selection_import_t09 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -26.1369 | -0.999428 | 14 | 8 | Pose |