1 compounds in matrix
6 best compound-target hits listed
6 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 | T02 | T05 | T09 | T10 | T17 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0921 | 0.858 | 0.822 | 6 | 0.85 | 0.85 | 0.77 | 0.84 | 0.76 | 0.86 |
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-TY0921 | T22 native IFP available |
T22 selection_import_t22 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -26.8174 | -1.31492 | 23 | 9 | Pose |
| NMT-TY0921 | T02 native IFP available |
T02 selection_import_t02 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -24.918 | -1.142 | 17 | 5 | Pose |
| NMT-TY0921 | T05 native IFP available |
T05 selection_import_t05 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -29.6937 | -1.21712 | 14 | 9 | Pose |
| NMT-TY0921 | T10 native IFP available |
T10 selection_import_t10 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -23.0598 | -1.05285 | 12 | 14 | Pose |
| NMT-TY0921 | T09 native IFP available |
T09 selection_import_t09 |
0.771 | 1.000 | 0.347 | native_similarity | final_rank_score | -28.3882 | -1.31447 | 15 | 12 | Pose |
| NMT-TY0921 | T17 native IFP available |
T17 selection_import_t17 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -23.0541 | -0.986025 | 16 | 9 | Pose |