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 | T01 | T02 | T09 |
|---|---|---|---|---|---|---|
| NMT-TY0973 | 0.788 | 0.781 | 3 | 0.77 | 0.79 | 0.78 |
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-TY0973 | T02 native IFP available |
T02 selection_import_t02 |
0.788 | 1.000 | 0.393 | native_similarity | final_rank_score | -28.7401 | -1.01571 | 15 | 5 | Pose |
| NMT-TY0973 | T09 native IFP available |
T09 selection_import_t09 |
0.782 | 1.000 | 0.376 | native_similarity | final_rank_score | -30.2621 | -1.06368 | 16 | 12 | Pose |
| NMT-TY0973 | T01 native IFP available |
T01 selection_import_t01 |
0.775 | 1.000 | 0.357 | native_similarity | final_rank_score | -27.6873 | -0.991513 | 15 | 5 | Pose |