2 compounds in matrix
3 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 | T06 | T07 | T13 |
|---|---|---|---|---|---|---|
| ulfkktlib_2059 | 0.907 | 0.885 | 2 | 0.91 | 0.86 | |
| ulfkktlib_205 | 0.813 | 0.813 | 1 | 0.81 |
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_2059 | T06 native IFP available |
T06 selection_import_t06 |
0.907 | 1.000 | 0.733 | native_similarity | final_rank_score | -20.1441 | -0.886252 | 17 | 5 | Pose |
| ulfkktlib_2059 | T07 native IFP available |
T07 selection_import_t07 |
0.862 | 1.000 | 0.607 | native_similarity | final_rank_score | -26.5809 | -1.33075 | 20 | 7 | Pose |
| ulfkktlib_205 | T13 native IFP available |
T13 selection_import_t13 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -21.4881 | -1.00845 | 25 | 6 | Pose |