1 compounds in matrix
3 best compound-target hits listed
3 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 |
|---|---|---|---|---|---|---|
| Z56802867 | 0.847 | 0.788 | 3 | 0.85 | 0.76 | 0.75 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56802867 | T08 native IFP available |
T08 selection_import_t08 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -28.3928 | -1.02333 | 18 | 9 | Pose |
| Z56802867 | T09 native IFP available |
T09 selection_import_t09 |
0.763 | 1.000 | 0.323 | native_similarity | final_rank_score | -17.2458 | -0.819241 | 13 | 7 | Pose |
| Z56802867 | T15 native IFP available |
T15 selection_import_t15 |
0.753 | 1.000 | 0.295 | native_similarity | final_rank_score | -21.3116 | -0.791196 | 15 | 6 | Pose |