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 | T08 | T14 | T15 | T16 |
|---|---|---|---|---|---|---|---|
| ulfkktlib_693 | 0.869 | 0.813 | 4 | 0.87 | 0.79 | 0.79 | 0.80 |
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_693 | T08 native IFP available |
T08 selection_import_t08 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -29.9358 | -1.16385 | 20 | 7 | Pose |
| ulfkktlib_693 | T16 native IFP available |
T16 selection_import_t16 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -23.3941 | -0.868696 | 15 | 1 | Pose |
| ulfkktlib_693 | T14 native IFP available |
T14 selection_import_t14 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -20.1184 | -0.791766 | 12 | 4 | Pose |
| ulfkktlib_693 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -23.4234 | -0.833339 | 15 | 1 | Pose |