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 | T02 | T03 | T06 | T10 | T12 | T13 | T18 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19222311 | 0.936 | 0.837 | 10 | 0.87 | 0.82 | 0.80 | 0.88 | 0.83 | 0.87 | 0.80 | 0.71 | 0.94 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19222311 | T20 native IFP available |
T20 selection_import_t20 |
0.936 | 1.000 | 0.817 | native_similarity | final_rank_score | -19.1249 | -0.626708 | 10 | 3 | Pose |
| Z19222311 | T10 native IFP available |
T10 selection_import_t10 |
0.879 | 1.000 | 0.655 | native_similarity | final_rank_score | -20.8823 | -0.774795 | 14 | 13 | Pose |
| Z19222311 | T02 native IFP available |
T02 selection_import_t02 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -27.8853 | -0.898731 | 17 | 2 | Pose |
| Z19222311 | T13 native IFP available |
T13 selection_import_t13 |
0.866 | 1.000 | 0.616 | native_similarity | final_rank_score | -28.3794 | -0.926482 | 16 | 10 | Pose |
| Z19222311 | T21 native IFP available |
T21 selection_import_t21 |
0.853 | 1.000 | 0.580 | native_similarity | final_rank_score | -26.6656 | -0.82493 | 13 | 8 | Pose |
| Z19222311 | T12 native IFP available |
T12 selection_import_t12 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -26.6452 | -0.870285 | 13 | 10 | Pose |
| Z19222311 | T03 native IFP available |
T03 selection_import_t03 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -27.9879 | -0.906918 | 16 | 3 | Pose |
| Z19222311 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -21.8499 | -0.687014 | 16 | 4 | Pose |
| Z19222311 | T06 native IFP available |
T06 selection_import_t06 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -19.1107 | -0.739509 | 18 | 3 | Pose |
| Z19222311 | T19 native IFP available |
T19 selection_import_t19 |
0.711 | 1.000 | 0.173 | native_similarity | final_rank_score | -35.9598 | -1.13989 | 19 | 5 | Pose |