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 | T06 | T10 | T15 | T22 |
|---|---|---|---|---|---|---|---|
| NMT-TY0408 | 0.880 | 0.840 | 4 | 0.88 | 0.87 | 0.80 | 0.81 |
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-TY0408 | T06 native IFP available |
T06 selection_import_t06 |
0.880 | 1.000 | 0.658 | native_similarity | final_rank_score | -21.4367 | -1.03637 | 16 | 7 | Pose |
| NMT-TY0408 | T10 native IFP available |
T10 selection_import_t10 |
0.868 | 1.000 | 0.624 | native_similarity | final_rank_score | -24.2282 | -1.13271 | 13 | 16 | Pose |
| NMT-TY0408 | T22 native IFP available |
T22 selection_import_t22 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -29.3608 | -1.3731 | 19 | 16 | Pose |
| NMT-TY0408 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -27.9458 | -1.26201 | 16 | 12 | Pose |