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 | T05 | T09 | T12 | T22 |
|---|---|---|---|---|---|---|---|
| NMT-TY0975 | 0.960 | 0.851 | 4 | 0.84 | 0.77 | 0.96 | 0.83 |
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-TY0975 | T12 native IFP available |
T12 selection_import_t12 |
0.960 | 1.000 | 0.886 | native_similarity | final_rank_score | -29.1696 | -1.26916 | 15 | 16 | Pose |
| NMT-TY0975 | T05 native IFP available |
T05 selection_import_t05 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -29.3864 | -1.24641 | 12 | 6 | Pose |
| NMT-TY0975 | T22 native IFP available |
T22 selection_import_t22 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -28.0852 | -1.31153 | 18 | 9 | Pose |
| NMT-TY0975 | T09 native IFP available |
T09 selection_import_t09 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -26.3166 | -1.11607 | 14 | 9 | Pose |