1 compounds in matrix
9 best compound-target hits listed
9 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 | T05 | T11 | T13 | T15 | T17 | T18 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0563 | 0.910 | 0.818 | 9 | 0.83 | 0.85 | 0.80 | 0.85 | 0.80 | 0.74 | 0.76 | 0.91 | 0.81 |
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-TY0563 | T21 native IFP available |
T21 selection_import_t21 |
0.910 | 1.000 | 0.742 | native_similarity | final_rank_score | -22.3337 | -1.11231 | 15 | 10 | Pose |
| NMT-TY0563 | T13 native IFP available |
T13 selection_import_t13 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -27.6963 | -1.22455 | 15 | 12 | Pose |
| NMT-TY0563 | T05 native IFP available |
T05 selection_import_t05 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -27.3191 | -1.23759 | 14 | 9 | Pose |
| NMT-TY0563 | T02 native IFP available |
T02 selection_import_t02 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -25.4402 | -1.10761 | 17 | 13 | Pose |
| NMT-TY0563 | T22 native IFP available |
T22 selection_import_t22 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -29.9759 | -1.35207 | 19 | 16 | Pose |
| NMT-TY0563 | T11 native IFP available |
T11 selection_import_t11 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -23.7408 | -1.06786 | 18 | 5 | Pose |
| NMT-TY0563 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -22.7362 | -1.19433 | 16 | 8 | Pose |
| NMT-TY0563 | T18 native IFP available |
T18 selection_import_t18 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -20.9121 | -0.94473 | 12 | 7 | Pose |
| NMT-TY0563 | T17 native IFP available |
T17 selection_import_t17 |
0.741 | 1.000 | 0.259 | native_similarity | final_rank_score | -18.4335 | -0.980585 | 16 | 10 | Pose |