1 compounds in matrix
10 best compound-target hits listed
10 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 | T05 | T08 | T09 | T11 | T17 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0919 | 0.868 | 0.819 | 10 | 0.81 | 0.77 | 0.87 | 0.85 | 0.86 | 0.77 | 0.81 | 0.74 | 0.87 | 0.85 |
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-TY0919 | T03 native IFP available |
T03 selection_import_t03 |
0.868 | 1.000 | 0.624 | native_similarity | final_rank_score | -26.8033 | -1.122 | 19 | 6 | Pose |
| NMT-TY0919 | T20 native IFP available |
T20 selection_import_t20 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -27.2784 | -0.750315 | 12 | 9 | Pose |
| NMT-TY0919 | T08 native IFP available |
T08 selection_import_t08 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -37.0847 | -1.28042 | 15 | 11 | Pose |
| NMT-TY0919 | T22 native IFP available |
T22 selection_import_t22 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -32.1298 | -1.24919 | 21 | 10 | Pose |
| NMT-TY0919 | T05 native IFP available |
T05 selection_import_t05 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -34.4435 | -1.17363 | 14 | 9 | Pose |
| NMT-TY0919 | T11 native IFP available |
T11 selection_import_t11 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -23.2168 | -0.958879 | 20 | 4 | Pose |
| NMT-TY0919 | T01 native IFP available |
T01 selection_import_t01 |
0.806 | 1.000 | 0.446 | native_similarity | final_rank_score | -35.3267 | -1.07597 | 18 | 7 | Pose |
| NMT-TY0919 | T02 native IFP available |
T02 selection_import_t02 |
0.775 | 1.000 | 0.357 | native_similarity | final_rank_score | -35.0793 | -1.10989 | 15 | 7 | Pose |
| NMT-TY0919 | T09 native IFP available |
T09 selection_import_t09 |
0.771 | 1.000 | 0.347 | native_similarity | final_rank_score | -28.4908 | -1.09907 | 15 | 12 | Pose |
| NMT-TY0919 | T17 native IFP available |
T17 selection_import_t17 |
0.739 | 1.000 | 0.254 | native_similarity | final_rank_score | -22.0946 | -0.913499 | 17 | 10 | Pose |