1 compounds in matrix
5 best compound-target hits listed
5 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 | T08 | T10 | T15 | T21 |
|---|---|---|---|---|---|---|---|---|
| NMT-TY0545 | 0.939 | 0.867 | 5 | 0.87 | 0.84 | 0.94 | 0.75 | 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-TY0545 | T10 native IFP available |
T10 selection_import_t10 |
0.939 | 1.000 | 0.825 | native_similarity | final_rank_score | -28.1338 | -1.06901 | 16 | 16 | Pose |
| NMT-TY0545 | T21 native IFP available |
T21 selection_import_t21 |
0.927 | 1.000 | 0.793 | native_similarity | final_rank_score | -25.7177 | -0.992514 | 16 | 16 | Pose |
| NMT-TY0545 | T05 native IFP available |
T05 selection_import_t05 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -33.3813 | -1.24782 | 17 | 14 | Pose |
| NMT-TY0545 | T08 native IFP available |
T08 selection_import_t08 |
0.844 | 1.000 | 0.554 | native_similarity | final_rank_score | -32.2781 | -1.23455 | 11 | 14 | Pose |
| NMT-TY0545 | T15 native IFP available |
T15 selection_import_t15 |
0.751 | 1.000 | 0.289 | native_similarity | final_rank_score | -27.1924 | -0.99015 | 16 | 13 | Pose |