1 compounds in matrix
6 best compound-target hits listed
6 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 | T10 | T12 | T17 | T21 |
|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0579 | 0.976 | 0.906 | 6 | 0.88 | 0.79 | 0.96 | 0.98 | 0.87 | 0.97 |
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-TY0579 | T12 native IFP available |
T12 selection_import_t12 |
0.976 | 1.000 | 0.930 | native_similarity | final_rank_score | -23.3942 | -1.05304 | 16 | 15 | Pose |
| NMT-TY0579 | T21 native IFP available |
T21 selection_import_t21 |
0.971 | 1.000 | 0.916 | native_similarity | final_rank_score | -22.589 | -0.929617 | 15 | 16 | Pose |
| NMT-TY0579 | T10 native IFP available |
T10 selection_import_t10 |
0.956 | 1.000 | 0.874 | native_similarity | final_rank_score | -19.593 | -0.912171 | 17 | 16 | Pose |
| NMT-TY0579 | T05 native IFP available |
T05 selection_import_t05 |
0.877 | 1.000 | 0.649 | native_similarity | final_rank_score | -28.495 | -1.07307 | 16 | 12 | Pose |
| NMT-TY0579 | T17 native IFP available |
T17 selection_import_t17 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -23.1124 | -0.863696 | 14 | 8 | Pose |
| NMT-TY0579 | T09 native IFP available |
T09 selection_import_t09 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -29.0639 | -1.02784 | 15 | 13 | Pose |