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 | T08 | T09 | T10 | T11 | T16 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0930 | 0.940 | 0.818 | 10 | 0.76 | 0.79 | 0.83 | 0.87 | 0.85 | 0.75 | 0.94 | 0.80 | 0.75 | 0.85 |
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-TY0930 | T10 native IFP available |
T10 selection_import_t10 |
0.940 | 1.000 | 0.829 | native_similarity | final_rank_score | -23.1908 | -1.10337 | 17 | 16 | Pose |
| NMT-TY0930 | T06 native IFP available |
T06 selection_import_t06 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -21.8281 | -1.04156 | 18 | 7 | Pose |
| NMT-TY0930 | T08 native IFP available |
T08 selection_import_t08 |
0.850 | 1.000 | 0.572 | native_similarity | final_rank_score | -29.1847 | -1.45011 | 14 | 9 | Pose |
| NMT-TY0930 | T22 native IFP available |
T22 selection_import_t22 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -26.7409 | -1.33403 | 22 | 9 | Pose |
| NMT-TY0930 | T05 native IFP available |
T05 selection_import_t05 |
0.829 | 1.000 | 0.510 | native_similarity | final_rank_score | -30.141 | -1.27698 | 15 | 10 | Pose |
| NMT-TY0930 | T11 native IFP available |
T11 selection_import_t11 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -25.6222 | -1.0764 | 19 | 5 | Pose |
| NMT-TY0930 | T02 native IFP available |
T02 selection_import_t02 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -34.8208 | -1.19017 | 16 | 6 | Pose |
| NMT-TY0930 | T01 native IFP available |
T01 selection_import_t01 |
0.764 | 1.000 | 0.327 | native_similarity | final_rank_score | -27.1787 | -1.2049 | 14 | 7 | Pose |
| NMT-TY0930 | T16 native IFP available |
T16 selection_import_t16 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -23.7475 | -1.00811 | 12 | 10 | Pose |
| NMT-TY0930 | T09 native IFP available |
T09 selection_import_t09 |
0.747 | 1.000 | 0.278 | native_similarity | final_rank_score | -26.8036 | -1.09675 | 11 | 8 | Pose |