2 compounds in matrix
4 best compound-target hits listed
4 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 | T12 | T16 | T18 | T21 |
|---|---|---|---|---|---|---|---|
| Z283929314 | 0.933 | 0.875 | 3 | 0.93 | 0.79 | 0.90 | |
| Z283929314 | 0.713 | 0.713 | 1 | 0.71 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z283929314 | T12 native IFP available |
T12 selection_import_t12 |
0.933 | 1.000 | 0.810 | native_similarity | final_rank_score | -28.5033 | -1.13474 | 20 | 11 | Pose |
| Z283929314 | T21 native IFP available |
T21 selection_import_t21 |
0.898 | 1.000 | 0.708 | native_similarity | final_rank_score | -19.6371 | -0.890925 | 15 | 8 | Pose |
| Z283929314 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -21.764 | -0.779697 | 14 | 3 | Pose |
| Z283929314 | T16 native IFP available |
T16 selection_import_t16 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -24.0235 | -0.902539 | 12 | 4 | Pose |