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 | T11 | T13 | T22 |
|---|---|---|---|---|---|---|---|
| NMT-TY0433 | 0.928 | 0.864 | 4 | 0.76 | 0.85 | 0.91 | 0.93 |
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-TY0433 | T22 native IFP available |
T22 selection_import_t22 |
0.928 | 1.000 | 0.795 | native_similarity | final_rank_score | -34.3843 | -1.19026 | 21 | 10 | Pose |
| NMT-TY0433 | T13 native IFP available |
T13 selection_import_t13 |
0.910 | 1.000 | 0.744 | native_similarity | final_rank_score | -30.3417 | -1.23301 | 24 | 14 | Pose |
| NMT-TY0433 | T11 native IFP available |
T11 selection_import_t11 |
0.854 | 1.000 | 0.584 | native_similarity | final_rank_score | -22.3358 | -0.832318 | 15 | 4 | Pose |
| NMT-TY0433 | T04 native IFP available |
T04 selection_import_t04 |
0.764 | 1.000 | 0.325 | native_similarity | final_rank_score | -22.9263 | -0.842725 | 15 | 4 | Pose |