2 compounds in matrix
6 best compound-target hits listed
6 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 | T05 | T06 | T09 | T12 | T18 |
|---|---|---|---|---|---|---|---|---|---|
| Z169788636 | 0.903 | 0.827 | 4 | 0.83 | 0.80 | 0.78 | 0.90 | ||
| Z169788636 | 0.794 | 0.779 | 2 | 0.79 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z169788636 | T12 native IFP available |
T12 selection_import_t12 |
0.903 | 1.000 | 0.722 | native_similarity | final_rank_score | -21.3976 | -1.10482 | 15 | 7 | Pose |
| Z169788636 | T04 native IFP available |
T04 selection_import_t04 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -21.9069 | -1.10505 | 12 | 2 | Pose |
| Z169788636 | T05 native IFP available |
T05 selection_import_t05 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -29.8034 | -1.24434 | 9 | 5 | Pose |
| Z169788636 | T06 native IFP available |
T06 selection_import_t06 |
0.794 | 1.000 | 0.412 | native_similarity | final_rank_score | -22.2773 | -0.988288 | 15 | 2 | Pose |
| Z169788636 | T09 native IFP available |
T09 selection_import_t09 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -26.0693 | -1.10015 | 16 | 2 | Pose |
| Z169788636 | T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -22.0493 | -0.930114 | 11 | 2 | Pose |