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 | T02 | T06 | T08 | T09 | T17 |
|---|---|---|---|---|---|---|---|---|
| NMT-TY0603 | 0.858 | 0.807 | 5 | 0.79 | 0.86 | 0.83 | 0.77 | 0.79 |
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-TY0603 | T06 native IFP available |
T06 selection_import_t06 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -21.6698 | -0.842162 | 20 | 2 | Pose |
| NMT-TY0603 | T08 native IFP available |
T08 selection_import_t08 |
0.833 | 1.000 | 0.523 | native_similarity | final_rank_score | -28.3568 | -1.17893 | 13 | 11 | Pose |
| NMT-TY0603 | T02 native IFP available |
T02 selection_import_t02 |
0.788 | 1.000 | 0.393 | native_similarity | final_rank_score | -22.7685 | -0.949916 | 15 | 6 | Pose |
| NMT-TY0603 | T17 native IFP available |
T17 selection_import_t17 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -22.5483 | -0.826997 | 19 | 8 | Pose |
| NMT-TY0603 | T09 native IFP available |
T09 selection_import_t09 |
0.769 | 1.000 | 0.341 | native_similarity | final_rank_score | -27.4298 | -1.04973 | 16 | 12 | Pose |