1 compounds in matrix
4 best compound-target hits listed
4 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 | T02 | T12 | T20 | T22 |
|---|---|---|---|---|---|---|---|
| Z1557399790 | 0.935 | 0.891 | 4 | 0.83 | 0.91 | 0.93 | 0.89 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1557399790 | T20 native IFP available |
T20 selection_import_t20 |
0.935 | 1.000 | 0.813 | native_similarity | final_rank_score | -21.645 | -0.621114 | 15 | 8 | Pose |
| Z1557399790 | T12 native IFP available |
T12 selection_import_t12 |
0.907 | 1.000 | 0.734 | native_similarity | final_rank_score | -38.9957 | -0.975202 | 21 | 16 | Pose |
| Z1557399790 | T22 native IFP available |
T22 selection_import_t22 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -28.3621 | -0.79425 | 24 | 16 | Pose |
| Z1557399790 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -29.6878 | -0.672638 | 20 | 3 | Pose |