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 | T05 | T08 | T14 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|
| Z325203302 | 0.815 | 0.781 | 5 | 0.82 | 0.79 | 0.76 | 0.73 | 0.81 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z325203302 | T05 native IFP available |
T05 selection_import_t05 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -29.5096 | -1.20032 | 11 | 8 | Pose |
| Z325203302 | T20 native IFP available |
T20 selection_import_t20 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -16.897 | -0.749892 | 9 | 4 | Pose |
| Z325203302 | T08 native IFP available |
T08 selection_import_t08 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -32.5414 | -1.31495 | 12 | 6 | Pose |
| Z325203302 | T14 native IFP available |
T14 selection_import_t14 |
0.758 | 1.000 | 0.307 | native_similarity | final_rank_score | -22.5041 | -0.92032 | 11 | 7 | Pose |
| Z325203302 | T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.236 | native_similarity | final_rank_score | -30.0688 | -1.25752 | 20 | 5 | Pose |