3 compounds in matrix
4 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 | T04 | T07 | T19 |
|---|---|---|---|---|---|---|
| ulfkktlib_3079 | 0.855 | 0.846 | 2 | 0.85 | 0.84 | |
| ulfkktlib_3075 | 0.847 | 0.847 | 1 | 0.85 | ||
| ulfkktlib_307 | 0.727 | 0.727 | 1 | 0.73 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_3079 | T04 native IFP available |
T04 selection_import_t04 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -18.6936 | -1.25455 | 11 | 10 | Pose |
| ulfkktlib_3075 | T07 native IFP available |
T07 selection_import_t07 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -26.4059 | -1.76831 | 10 | 7 | Pose |
| ulfkktlib_3079 | T07 native IFP available |
T07 selection_import_t07 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -29.5327 | -1.65418 | 12 | 8 | Pose |
| ulfkktlib_307 | T19 native IFP available |
T19 selection_import_t19 |
0.727 | 1.000 | 0.221 | native_similarity | final_rank_score | -31.7398 | -1.34898 | 16 | 5 | Pose |