1 compounds in matrix
14 best compound-target hits listed
14 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 | T06 | T08 | T09 | T10 | T11 | T12 | T14 | T15 | T17 | T18 | T19 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0958 | 0.930 | 0.836 | 14 | 0.80 | 0.83 | 0.90 | 0.86 | 0.79 | 0.87 | 0.93 | 0.90 | 0.82 | 0.80 | 0.76 | 0.81 | 0.73 | 0.89 |
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-TY0958 | T11 native IFP available |
T11 selection_import_t11 |
0.930 | 1.000 | 0.801 | native_similarity | final_rank_score | -29.398 | -0.967475 | 16 | 11 | Pose |
| NMT-TY0958 | T12 native IFP available |
T12 selection_import_t12 |
0.898 | 1.000 | 0.707 | native_similarity | final_rank_score | -33.2465 | -1.09529 | 17 | 10 | Pose |
| NMT-TY0958 | T06 native IFP available |
T06 selection_import_t06 |
0.897 | 1.000 | 0.707 | native_similarity | final_rank_score | -17.7108 | -0.875222 | 21 | 6 | Pose |
| NMT-TY0958 | T22 native IFP available |
T22 selection_import_t22 |
0.894 | 1.000 | 0.697 | native_similarity | final_rank_score | -31.2798 | -1.11712 | 27 | 14 | Pose |
| NMT-TY0958 | T10 native IFP available |
T10 selection_import_t10 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -24.6534 | -0.923838 | 14 | 13 | Pose |
| NMT-TY0958 | T08 native IFP available |
T08 selection_import_t08 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -34.7407 | -1.24923 | 14 | 12 | Pose |
| NMT-TY0958 | T02 native IFP available |
T02 selection_import_t02 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -28.2007 | -0.981011 | 17 | 5 | Pose |
| NMT-TY0958 | T14 native IFP available |
T14 selection_import_t14 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -18.265 | -0.777837 | 18 | 7 | Pose |
| NMT-TY0958 | T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -22.0844 | -0.764019 | 14 | 8 | Pose |
| NMT-TY0958 | T01 native IFP available |
T01 selection_import_t01 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -29.3052 | -0.999567 | 18 | 6 | Pose |
| NMT-TY0958 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -26.2642 | -0.903139 | 18 | 8 | Pose |
| NMT-TY0958 | T09 native IFP available |
T09 selection_import_t09 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -32.068 | -1.0763 | 17 | 10 | Pose |
| NMT-TY0958 | T17 native IFP available |
T17 selection_import_t17 |
0.765 | 1.000 | 0.328 | native_similarity | final_rank_score | -21.716 | -0.84486 | 21 | 6 | Pose |
| NMT-TY0958 | T19 native IFP available |
T19 selection_import_t19 |
0.732 | 1.000 | 0.234 | native_similarity | final_rank_score | -30.118 | -1.10452 | 21 | 8 | Pose |