1 compounds in matrix
7 best compound-target hits listed
7 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 | T03 | T04 | T06 | T07 | T10 | T16 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0822 | 0.953 | 0.835 | 7 | 0.75 | 0.90 | 0.95 | 0.88 | 0.82 | 0.77 | 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-TY0822 | T06 native IFP available |
T06 selection_import_t06 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -20.0023 | -1.19289 | 17 | 10 | Pose |
| NMT-TY0822 | T04 native IFP available |
T04 selection_import_t04 |
0.902 | 1.000 | 0.719 | native_similarity | final_rank_score | -27.2444 | -1.50379 | 13 | 7 | Pose |
| NMT-TY0822 | T07 native IFP available |
T07 selection_import_t07 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -29.0736 | -1.63221 | 13 | 10 | Pose |
| NMT-TY0822 | T10 native IFP available |
T10 selection_import_t10 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -22.5757 | -1.25775 | 11 | 14 | Pose |
| NMT-TY0822 | T22 native IFP available |
T22 selection_import_t22 |
0.774 | 1.000 | 0.354 | native_similarity | final_rank_score | -29.2684 | -1.69453 | 20 | 16 | Pose |
| NMT-TY0822 | T16 native IFP available |
T16 selection_import_t16 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -23.3088 | -1.22908 | 13 | 8 | Pose |
| NMT-TY0822 | T03 native IFP available |
T03 selection_import_t03 |
0.750 | 1.000 | 0.287 | native_similarity | final_rank_score | -26.0848 | -1.42014 | 10 | 7 | Pose |