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 | T04 | T09 | T19 | T20 |
|---|---|---|---|---|---|---|---|
| Z19574276 | 0.831 | 0.786 | 4 | 0.83 | 0.78 | 0.74 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19574276 | T04 native IFP available |
T04 selection_import_t04 |
0.831 | 1.000 | 0.516 | native_similarity | final_rank_score | -24.6214 | -0.907637 | 14 | 1 | Pose |
| Z19574276 | T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -21.9002 | -0.703539 | 11 | 7 | Pose |
| Z19574276 | T09 native IFP available |
T09 selection_import_t09 |
0.782 | 1.000 | 0.376 | native_similarity | final_rank_score | -23.9627 | -0.942434 | 16 | 5 | Pose |
| Z19574276 | T19 native IFP available |
T19 selection_import_t19 |
0.738 | 1.000 | 0.253 | native_similarity | final_rank_score | -32.7619 | -1.14768 | 23 | 7 | Pose |