1 compounds in matrix
10 best compound-target hits listed
10 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 | T06 | T09 | T10 | T11 | T12 | T15 | T16 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0406 | 0.902 | 0.829 | 10 | 0.85 | 0.85 | 0.84 | 0.90 | 0.77 | 0.86 | 0.78 | 0.83 | 0.80 | 0.79 |
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-TY0406 | T06 native IFP available |
T06 selection_import_t06 |
0.902 | 1.000 | 0.719 | native_similarity | final_rank_score | -23.2762 | -1.07992 | 17 | 7 | Pose |
| NMT-TY0406 | T10 native IFP available |
T10 selection_import_t10 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -27.4648 | -1.23678 | 13 | 11 | Pose |
| NMT-TY0406 | T01 native IFP available |
T01 selection_import_t01 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -29.3412 | -1.36596 | 15 | 8 | Pose |
| NMT-TY0406 | T02 native IFP available |
T02 selection_import_t02 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -28.8321 | -1.34842 | 15 | 8 | Pose |
| NMT-TY0406 | T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -30.2851 | -1.4266 | 14 | 10 | Pose |
| NMT-TY0406 | T12 native IFP available |
T12 selection_import_t12 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -28.7348 | -1.2932 | 11 | 10 | Pose |
| NMT-TY0406 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -26.2298 | -1.17816 | 16 | 8 | Pose |
| NMT-TY0406 | T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.413 | native_similarity | final_rank_score | -23.9803 | -1.11929 | 11 | 8 | Pose |
| NMT-TY0406 | T11 native IFP available |
T11 selection_import_t11 |
0.780 | 1.000 | 0.372 | native_similarity | final_rank_score | -25.1714 | -1.18153 | 14 | 5 | Pose |
| NMT-TY0406 | T09 native IFP available |
T09 selection_import_t09 |
0.771 | 1.000 | 0.347 | native_similarity | final_rank_score | -30.5607 | -1.26631 | 15 | 10 | Pose |