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 | T07 | T10 | T11 | T12 | T13 |
|---|---|---|---|---|---|---|---|---|
| Z104497306 | 0.956 | 0.904 | 5 | 0.86 | 0.94 | 0.89 | 0.96 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z104497306 | T12 native IFP available |
T12 selection_import_t12 |
0.956 | 1.000 | 0.876 | native_similarity | final_rank_score | -23.8017 | -1.51719 | 18 | 14 | Pose |
| Z104497306 | T10 native IFP available |
T10 selection_import_t10 |
0.940 | 1.000 | 0.829 | native_similarity | final_rank_score | -18.6377 | -1.47405 | 17 | 16 | Pose |
| Z104497306 | T11 native IFP available |
T11 selection_import_t11 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -24.2473 | -1.42438 | 14 | 5 | Pose |
| Z104497306 | T13 native IFP available |
T13 selection_import_t13 |
0.870 | 1.000 | 0.630 | native_similarity | final_rank_score | -25.3542 | -1.92763 | 20 | 12 | Pose |
| Z104497306 | T07 native IFP available |
T07 selection_import_t07 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -24.6391 | -1.75178 | 16 | 12 | Pose |