1 compounds in matrix
4 best compound-target hits listed
4 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 | T04 | T13 | T21 | T22 |
|---|---|---|---|---|---|---|---|
| NMT-TY0569 | 0.925 | 0.865 | 4 | 0.85 | 0.90 | 0.92 | 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-TY0569 | T21 native IFP available |
T21 selection_import_t21 |
0.925 | 1.000 | 0.785 | native_similarity | final_rank_score | -24.1545 | -1.13086 | 18 | 13 | Pose |
| NMT-TY0569 | T13 native IFP available |
T13 selection_import_t13 |
0.898 | 1.000 | 0.708 | native_similarity | final_rank_score | -25.2723 | -1.26971 | 16 | 12 | Pose |
| NMT-TY0569 | T04 native IFP available |
T04 selection_import_t04 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -25.2095 | -1.242 | 12 | 8 | Pose |
| NMT-TY0569 | T22 native IFP available |
T22 selection_import_t22 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -29.4385 | -1.39924 | 19 | 16 | Pose |