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 | T07 | T09 | T10 | T11 | T12 | T17 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0576 | 0.929 | 0.843 | 10 | 0.86 | 0.86 | 0.83 | 0.77 | 0.86 | 0.79 | 0.84 | 0.90 | 0.78 | 0.93 |
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-TY0576 | T20 native IFP available |
T20 selection_import_t20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -20.6877 | -0.874451 | 11 | 9 | Pose |
| NMT-TY0576 | T17 native IFP available |
T17 selection_import_t17 |
0.900 | 1.000 | 0.714 | native_similarity | final_rank_score | -23.4942 | -0.965372 | 16 | 7 | Pose |
| NMT-TY0576 | T01 native IFP available |
T01 selection_import_t01 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -28.8935 | -1.13823 | 15 | 8 | Pose |
| NMT-TY0576 | T02 native IFP available |
T02 selection_import_t02 |
0.861 | 1.000 | 0.603 | native_similarity | final_rank_score | -28.0426 | -1.18482 | 16 | 8 | Pose |
| NMT-TY0576 | T10 native IFP available |
T10 selection_import_t10 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -23.8695 | -1.08338 | 13 | 13 | Pose |
| NMT-TY0576 | T12 native IFP available |
T12 selection_import_t12 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -28.5426 | -1.2511 | 13 | 10 | Pose |
| NMT-TY0576 | T07 native IFP available |
T07 selection_import_t07 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -29.7402 | -1.36746 | 19 | 6 | Pose |
| NMT-TY0576 | T11 native IFP available |
T11 selection_import_t11 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -21.6326 | -1.04406 | 15 | 6 | Pose |
| NMT-TY0576 | T18 native IFP available |
T18 selection_import_t18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -22.2241 | -0.952849 | 12 | 5 | Pose |
| NMT-TY0576 | T09 native IFP available |
T09 selection_import_t09 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -26.1501 | -1.15851 | 14 | 10 | Pose |