1 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 | T06 | T07 | T10 | T13 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| Z31408577 | 0.876 | 0.826 | 6 | 0.80 | 0.83 | 0.88 | 0.83 | 0.85 | 0.78 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31408577 | T07 native IFP available |
T07 selection_import_t07 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -32.1541 | -1.28409 | 18 | 6 | Pose |
| Z31408577 | T13 native IFP available |
T13 selection_import_t13 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -27.6292 | -1.11458 | 21 | 8 | Pose |
| Z31408577 | T10 native IFP available |
T10 selection_import_t10 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -20.3387 | -0.896016 | 11 | 7 | Pose |
| Z31408577 | T06 native IFP available |
T06 selection_import_t06 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -19.1893 | -0.835771 | 18 | 0 | Pose |
| Z31408577 | T04 native IFP available |
T04 selection_import_t04 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -22.1367 | -0.91201 | 11 | 2 | Pose |
| Z31408577 | T22 native IFP available |
T22 selection_import_t22 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -28.8668 | -1.13771 | 17 | 12 | Pose |