2 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 | T05 | T13 | T21 |
|---|---|---|---|---|---|---|
| Z728800604 | 0.946 | 0.895 | 2 | 0.84 | 0.95 | |
| Z728800604 | 0.870 | 0.870 | 1 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z728800604 | T21 native IFP available |
T21 selection_import_t21 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -21.6145 | -0.909128 | 16 | 11 | Pose |
| Z728800604 | T13 native IFP available |
T13 selection_import_t13 |
0.870 | 1.000 | 0.627 | native_similarity | final_rank_score | -17.1355 | -1.09351 | 16 | 13 | Pose |
| Z728800604 | T05 native IFP available |
T05 selection_import_t05 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -26.3968 | -1.10395 | 13 | 13 | Pose |