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 | T13 | T18 | T22 |
|---|---|---|---|---|---|---|
| Z30932232 | 0.878 | 0.824 | 3 | 0.88 | 0.76 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z30932232 | T13 native IFP available |
T13 selection_import_t13 |
0.878 | 1.000 | 0.651 | native_similarity | final_rank_score | -31.3899 | -1.66211 | 22 | 8 | Pose |
| Z30932232 | T22 native IFP available |
T22 selection_import_t22 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -33.9756 | -1.73241 | 16 | 13 | Pose |
| Z30932232 | T18 native IFP available |
T18 selection_import_t18 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -19.5556 | -1.03253 | 14 | 7 | Pose |