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 | T10 | T12 | T13 | T15 | T18 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| Z45537933 | 0.933 | 0.862 | 6 | 0.93 | 0.93 | 0.87 | 0.79 | 0.77 | 0.88 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z45537933 | T10 native IFP available |
T10 selection_import_t10 |
0.933 | 1.000 | 0.809 | native_similarity | final_rank_score | -23.6843 | -1.20182 | 15 | 13 | Pose |
| Z45537933 | T12 native IFP available |
T12 selection_import_t12 |
0.932 | 1.000 | 0.805 | native_similarity | final_rank_score | -28.2186 | -1.43344 | 17 | 11 | Pose |
| Z45537933 | T22 native IFP available |
T22 selection_import_t22 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -31.7883 | -1.53996 | 18 | 11 | Pose |
| Z45537933 | T13 native IFP available |
T13 selection_import_t13 |
0.875 | 1.000 | 0.642 | native_similarity | final_rank_score | -33.326 | -1.66085 | 23 | 9 | Pose |
| Z45537933 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -23.981 | -1.18527 | 15 | 4 | Pose |
| Z45537933 | T18 native IFP available |
T18 selection_import_t18 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -20.5996 | -1.01822 | 15 | 7 | Pose |