1 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 | T14 | T16 | T17 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0607 | 0.929 | 0.818 | 12 | 0.85 | 0.85 | 0.84 | 0.77 | 0.85 | 0.82 | 0.80 | 0.76 | 0.77 | 0.78 | 0.93 | 0.80 |
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-TY0607 | T20 native IFP available |
T20 selection_import_t20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -20.633 | -0.836864 | 11 | 9 | Pose |
| NMT-TY0607 | T10 native IFP available |
T10 selection_import_t10 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -24.8798 | -1.0994 | 14 | 15 | Pose |
| NMT-TY0607 | T01 native IFP available |
T01 selection_import_t01 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -28.5384 | -1.29627 | 15 | 8 | Pose |
| NMT-TY0607 | T02 native IFP available |
T02 selection_import_t02 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -23.8892 | -1.13026 | 15 | 7 | Pose |
| NMT-TY0607 | T03 native IFP available |
T03 selection_import_t03 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -32.0766 | -1.38593 | 15 | 10 | Pose |
| NMT-TY0607 | T11 native IFP available |
T11 selection_import_t11 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -27.7045 | -1.18433 | 17 | 6 | Pose |
| NMT-TY0607 | T22 native IFP available |
T22 selection_import_t22 |
0.802 | 1.000 | 0.435 | native_similarity | final_rank_score | -29.8849 | -1.31364 | 21 | 16 | Pose |
| NMT-TY0607 | T14 native IFP available |
T14 selection_import_t14 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -23.4443 | -0.990588 | 12 | 11 | Pose |
| NMT-TY0607 | T18 native IFP available |
T18 selection_import_t18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -21.449 | -0.936024 | 12 | 5 | Pose |
| NMT-TY0607 | T09 native IFP available |
T09 selection_import_t09 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -29.5802 | -1.23187 | 14 | 9 | Pose |
| NMT-TY0607 | T17 native IFP available |
T17 selection_import_t17 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -25.0114 | -0.972962 | 18 | 8 | Pose |
| NMT-TY0607 | T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -27.6164 | -1.1536 | 16 | 8 | Pose |