1 compounds in matrix
3 best compound-target hits listed
3 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 | T09 | T10 | T17 |
|---|---|---|---|---|---|---|
| NMT-TY0960 | 0.863 | 0.780 | 3 | 0.75 | 0.86 | 0.72 |
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-TY0960 | T10 native IFP available |
T10 selection_import_t10 |
0.863 | 1.000 | 0.609 | native_similarity | final_rank_score | -24.8449 | -1.04072 | 14 | 14 | Pose |
| NMT-TY0960 | T09 native IFP available |
T09 selection_import_t09 |
0.752 | 1.000 | 0.292 | native_similarity | final_rank_score | -27.6425 | -1.04535 | 12 | 10 | Pose |
| NMT-TY0960 | T17 native IFP available |
T17 selection_import_t17 |
0.724 | 1.000 | 0.212 | native_similarity | final_rank_score | -23.4355 | -0.928245 | 16 | 13 | Pose |