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 | T19 | T22 |
|---|---|---|---|---|---|---|
| Z32301499 | 0.923 | 0.846 | 3 | 0.92 | 0.75 | 0.86 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z32301499 | T13 native IFP available |
T13 selection_import_t13 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -21.7276 | -0.868344 | 18 | 8 | Pose |
| Z32301499 | T22 native IFP available |
T22 selection_import_t22 |
0.861 | 1.000 | 0.604 | native_similarity | final_rank_score | -29.8533 | -1.00151 | 23 | 8 | Pose |
| Z32301499 | T19 native IFP available |
T19 selection_import_t19 |
0.752 | 1.000 | 0.293 | native_similarity | final_rank_score | -31.4521 | -0.997636 | 23 | 5 | Pose |