1 compounds in matrix
15 best compound-target hits listed
15 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 | T03 | T04 | T06 | T08 | T09 | T11 | T12 | T14 | T15 | T16 | T17 | T18 | T19 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0976 | 0.874 | 0.807 | 15 | 0.78 | 0.76 | 0.84 | 0.81 | 0.87 | 0.77 | 0.83 | 0.87 | 0.80 | 0.80 | 0.82 | 0.76 | 0.78 | 0.75 | 0.87 |
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-TY0976 | T22 native IFP available |
T22 selection_import_t22 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -31.9328 | -1.29833 | 22 | 9 | Pose |
| NMT-TY0976 | T12 native IFP available |
T12 selection_import_t12 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -28.5567 | -1.27421 | 15 | 10 | Pose |
| NMT-TY0976 | T08 native IFP available |
T08 selection_import_t08 |
0.867 | 1.000 | 0.619 | native_similarity | final_rank_score | -34.3935 | -1.28271 | 13 | 9 | Pose |
| NMT-TY0976 | T04 native IFP available |
T04 selection_import_t04 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -26.017 | -0.988227 | 13 | 1 | Pose |
| NMT-TY0976 | T11 native IFP available |
T11 selection_import_t11 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -24.8957 | -0.958722 | 17 | 3 | Pose |
| NMT-TY0976 | T16 native IFP available |
T16 selection_import_t16 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -21.8774 | -0.890396 | 14 | 8 | Pose |
| NMT-TY0976 | T06 native IFP available |
T06 selection_import_t06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -17.8895 | -0.916853 | 16 | 2 | Pose |
| NMT-TY0976 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -24.9209 | -0.93915 | 16 | 6 | Pose |
| NMT-TY0976 | T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -21.4295 | -0.83845 | 11 | 9 | Pose |
| NMT-TY0976 | T02 native IFP available |
T02 selection_import_t02 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -26.3499 | -1.09868 | 14 | 5 | Pose |
| NMT-TY0976 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -20.1687 | -0.792669 | 13 | 4 | Pose |
| NMT-TY0976 | T09 native IFP available |
T09 selection_import_t09 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -29.6256 | -1.08844 | 14 | 9 | Pose |
| NMT-TY0976 | T03 native IFP available |
T03 selection_import_t03 |
0.764 | 1.000 | 0.325 | native_similarity | final_rank_score | -28.3909 | -1.07526 | 10 | 4 | Pose |
| NMT-TY0976 | T17 native IFP available |
T17 selection_import_t17 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -26.5371 | -0.971988 | 17 | 7 | Pose |
| NMT-TY0976 | T19 native IFP available |
T19 selection_import_t19 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -31.2053 | -1.24579 | 20 | 8 | Pose |