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 | T05 | T06 | T09 | T11 | T13 | T17 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0614 | 0.930 | 0.849 | 10 | 0.81 | 0.85 | 0.87 | 0.84 | 0.80 | 0.93 | 0.88 | 0.78 | 0.81 | 0.92 |
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-TY0614 | T11 native IFP available |
T11 selection_import_t11 |
0.930 | 1.000 | 0.801 | native_similarity | final_rank_score | -20.8602 | -0.787716 | 16 | 8 | Pose |
| NMT-TY0614 | T21 native IFP available |
T21 selection_import_t21 |
0.925 | 1.000 | 0.785 | native_similarity | final_rank_score | -21.9554 | -0.800961 | 18 | 9 | Pose |
| NMT-TY0614 | T13 native IFP available |
T13 selection_import_t13 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -25.9359 | -0.87282 | 18 | 11 | Pose |
| NMT-TY0614 | T05 native IFP available |
T05 selection_import_t05 |
0.866 | 1.000 | 0.616 | native_similarity | final_rank_score | -27.2356 | -0.895097 | 16 | 6 | Pose |
| NMT-TY0614 | T02 native IFP available |
T02 selection_import_t02 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -23.9788 | -0.812846 | 17 | 3 | Pose |
| NMT-TY0614 | T06 native IFP available |
T06 selection_import_t06 |
0.839 | 1.000 | 0.540 | native_similarity | final_rank_score | -24.1855 | -0.804404 | 21 | 3 | Pose |
| NMT-TY0614 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -23.2325 | -0.816062 | 17 | 7 | Pose |
| NMT-TY0614 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -19.5853 | -0.670765 | 15 | 8 | Pose |
| NMT-TY0614 | T09 native IFP available |
T09 selection_import_t09 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -25.2468 | -0.817859 | 15 | 5 | Pose |
| NMT-TY0614 | T17 native IFP available |
T17 selection_import_t17 |
0.784 | 1.000 | 0.382 | native_similarity | final_rank_score | -23.9309 | -0.748485 | 20 | 5 | Pose |