1 compounds in matrix
6 best compound-target hits listed
6 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 | T03 | T04 | T11 | T12 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|
| Z18665829 | 0.880 | 0.807 | 6 | 0.80 | 0.82 | 0.79 | 0.88 | 0.73 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z18665829 | T12 native IFP available |
T12 selection_import_t12 |
0.880 | 1.000 | 0.657 | native_similarity | final_rank_score | -28.3155 | -0.912252 | 13 | 9 | Pose |
| Z18665829 | T04 native IFP available |
T04 selection_import_t04 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -26.2537 | -0.826887 | 13 | 1 | Pose |
| Z18665829 | T20 native IFP available |
T20 selection_import_t20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -18.448 | -0.616348 | 12 | 3 | Pose |
| Z18665829 | T03 native IFP available |
T03 selection_import_t03 |
0.802 | 1.000 | 0.435 | native_similarity | final_rank_score | -27.4731 | -0.94444 | 12 | 4 | Pose |
| Z18665829 | T11 native IFP available |
T11 selection_import_t11 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -25.0867 | -0.789709 | 19 | 7 | Pose |
| Z18665829 | T19 native IFP available |
T19 selection_import_t19 |
0.732 | 1.000 | 0.234 | native_similarity | final_rank_score | -31.3311 | -1.02326 | 21 | 6 | Pose |