1 compounds in matrix
11 best compound-target hits listed
11 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 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0608 | 0.861 | 0.818 | 11 | 0.86 | 0.85 | 0.82 | 0.76 | 0.86 | 0.82 | 0.83 | 0.86 | 0.80 | 0.76 | 0.78 |
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-TY0608 | T01 native IFP available |
T01 selection_import_t01 |
0.861 | 1.000 | 0.603 | native_similarity | final_rank_score | -27.9304 | -1.26054 | 16 | 8 | Pose |
| NMT-TY0608 | T13 native IFP available |
T13 selection_import_t13 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -28.8576 | -1.2978 | 18 | 8 | Pose |
| NMT-TY0608 | T10 native IFP available |
T10 selection_import_t10 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -25.1072 | -1.15097 | 13 | 11 | Pose |
| NMT-TY0608 | T02 native IFP available |
T02 selection_import_t02 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -26.7494 | -1.24823 | 15 | 7 | Pose |
| NMT-TY0608 | T12 native IFP available |
T12 selection_import_t12 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -27.4107 | -1.22387 | 11 | 10 | Pose |
| NMT-TY0608 | T03 native IFP available |
T03 selection_import_t03 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -31.2362 | -1.31829 | 13 | 5 | Pose |
| NMT-TY0608 | T11 native IFP available |
T11 selection_import_t11 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -27.0009 | -1.16586 | 17 | 6 | Pose |
| NMT-TY0608 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -28.8892 | -1.32008 | 16 | 9 | Pose |
| NMT-TY0608 | T18 native IFP available |
T18 selection_import_t18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -23.9959 | -0.979351 | 12 | 6 | Pose |
| NMT-TY0608 | T09 native IFP available |
T09 selection_import_t09 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -28.2979 | -1.1623 | 14 | 10 | Pose |
| NMT-TY0608 | T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -23.1357 | -1.0561 | 16 | 10 | Pose |