2 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 | T01 | T02 | T12 | T21 |
|---|---|---|---|---|---|---|---|
| NMT-TY0558 | 0.926 | 0.903 | 3 | 0.89 | 0.90 | 0.93 | |
| NMT-TY0558 | 0.843 | 0.843 | 1 | 0.84 |
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-TY0558 | T21 native IFP available |
T21 selection_import_t21 |
0.926 | 1.000 | 0.789 | native_similarity | final_rank_score | -24.3497 | -1.08579 | 16 | 12 | Pose |
| NMT-TY0558 | T12 native IFP available |
T12 selection_import_t12 |
0.898 | 1.000 | 0.709 | native_similarity | final_rank_score | -23.952 | -1.20452 | 19 | 13 | Pose |
| NMT-TY0558 | T01 native IFP available |
T01 selection_import_t01 |
0.885 | 1.000 | 0.672 | native_similarity | final_rank_score | -24.8857 | -1.13196 | 18 | 8 | Pose |
| NMT-TY0558 | T02 native IFP available |
T02 selection_import_t02 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -24.0462 | -1.10266 | 18 | 4 | Pose |