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 | T10 | T12 | T13 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|
| Z57704352 | 0.940 | 0.872 | 5 | 0.94 | 0.94 | 0.79 | 0.79 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57704352 | T10 native IFP available |
T10 selection_import_t10 |
0.940 | 1.000 | 0.829 | native_similarity | final_rank_score | -18.8322 | -1.146 | 17 | 13 | Pose |
| Z57704352 | T12 native IFP available |
T12 selection_import_t12 |
0.939 | 1.000 | 0.826 | native_similarity | final_rank_score | -28.2284 | -1.17 | 15 | 12 | Pose |
| Z57704352 | T21 native IFP available |
T21 selection_import_t21 |
0.898 | 1.000 | 0.709 | native_similarity | final_rank_score | -23.1365 | -0.930602 | 14 | 13 | Pose |
| Z57704352 | T13 native IFP available |
T13 selection_import_t13 |
0.794 | 1.000 | 0.411 | native_similarity | final_rank_score | -22.6874 | -1.0791 | 21 | 12 | Pose |
| Z57704352 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -18.0317 | -0.864578 | 15 | 6 | Pose |