2 compounds in matrix
12 best compound-target hits listed
12 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 | T01 | T02 | T03 | T09 | T10 | T11 | T12 | T13 | T15 | T17 | T18 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0626 | 0.905 | 0.847 | 5 | 0.86 | 0.86 | 0.81 | 0.91 | 0.80 | |||||||
| NMT-TY0626 | 0.871 | 0.827 | 7 | 0.85 | 0.77 | 0.86 | 0.86 | 0.80 | 0.87 | 0.77 |
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-TY0626 | T12 native IFP available |
T12 selection_import_t12 |
0.905 | 1.000 | 0.730 | native_similarity | final_rank_score | -26.7627 | -1.15287 | 14 | 12 | Pose |
| NMT-TY0626 | T17 native IFP available |
T17 selection_import_t17 |
0.871 | 1.000 | 0.631 | native_similarity | final_rank_score | -23.319 | -0.957895 | 13 | 7 | Pose |
| NMT-TY0626 | T02 native IFP available |
T02 selection_import_t02 |
0.861 | 1.000 | 0.603 | native_similarity | final_rank_score | -27.9475 | -1.17359 | 16 | 7 | Pose |
| NMT-TY0626 | T13 native IFP available |
T13 selection_import_t13 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -25.3696 | -1.22237 | 18 | 9 | Pose |
| NMT-TY0626 | T03 native IFP available |
T03 selection_import_t03 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -31.3752 | -1.32222 | 15 | 9 | Pose |
| NMT-TY0626 | T10 native IFP available |
T10 selection_import_t10 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -23.8857 | -1.05268 | 13 | 11 | Pose |
| NMT-TY0626 | T01 native IFP available |
T01 selection_import_t01 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -28.397 | -1.232 | 15 | 7 | Pose |
| NMT-TY0626 | T11 native IFP available |
T11 selection_import_t11 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -24.7483 | -1.03898 | 18 | 6 | Pose |
| NMT-TY0626 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -29.4909 | -1.16817 | 16 | 7 | Pose |
| NMT-TY0626 | T22 native IFP available |
T22 selection_import_t22 |
0.798 | 1.000 | 0.422 | native_similarity | final_rank_score | -33.8956 | -1.32032 | 20 | 16 | Pose |
| NMT-TY0626 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -21.4239 | -0.875618 | 14 | 6 | Pose |
| NMT-TY0626 | T09 native IFP available |
T09 selection_import_t09 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -26.9779 | -1.14634 | 14 | 10 | Pose |