1 compounds in matrix
6 best compound-target hits listed
6 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 | T03 | T10 | T17 | T21 |
|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0926 | 0.900 | 0.818 | 6 | 0.90 | 0.77 | 0.75 | 0.84 | 0.74 | 0.90 |
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-TY0926 | T01 native IFP available |
T01 selection_import_t01 |
0.900 | 1.000 | 0.713 | native_similarity | final_rank_score | -26.5454 | -1.22063 | 16 | 7 | Pose |
| NMT-TY0926 | T21 native IFP available |
T21 selection_import_t21 |
0.899 | 1.000 | 0.711 | native_similarity | final_rank_score | -22.1948 | -1.04356 | 16 | 8 | Pose |
| NMT-TY0926 | T10 native IFP available |
T10 selection_import_t10 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -25.5536 | -1.15894 | 12 | 13 | Pose |
| NMT-TY0926 | T02 native IFP available |
T02 selection_import_t02 |
0.775 | 1.000 | 0.357 | native_similarity | final_rank_score | -28.4226 | -1.16595 | 15 | 7 | Pose |
| NMT-TY0926 | T03 native IFP available |
T03 selection_import_t03 |
0.750 | 1.000 | 0.287 | native_similarity | final_rank_score | -29.4534 | -1.25159 | 10 | 10 | Pose |
| NMT-TY0926 | T17 native IFP available |
T17 selection_import_t17 |
0.741 | 1.000 | 0.259 | native_similarity | final_rank_score | -25.1403 | -1.05695 | 16 | 14 | Pose |