1 compounds in matrix
5 best compound-target hits listed
5 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 | T08 | T09 | T15 | T16 | T22 |
|---|---|---|---|---|---|---|---|---|
| Z45875055 | 0.858 | 0.805 | 5 | 0.82 | 0.78 | 0.81 | 0.76 | 0.86 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z45875055 | T22 native IFP available |
T22 selection_import_t22 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -31.9891 | -1.11647 | 24 | 7 | Pose |
| Z45875055 | T08 native IFP available |
T08 selection_import_t08 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -30.9816 | -1.11521 | 16 | 4 | Pose |
| Z45875055 | T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -25.4738 | -0.891335 | 15 | 4 | Pose |
| Z45875055 | T09 native IFP available |
T09 selection_import_t09 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -25.8469 | -0.933993 | 16 | 4 | Pose |
| Z45875055 | T16 native IFP available |
T16 selection_import_t16 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -21.9844 | -0.811792 | 17 | 2 | Pose |