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 | T02 | T07 | T08 | T16 |
|---|---|---|---|---|---|---|---|
| ulfkktlib_1645 | 0.866 | 0.827 | 4 | 0.87 | 0.84 | 0.83 | 0.77 |
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_1645 | T02 native IFP available |
T02 selection_import_t02 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -21.5396 | -0.836129 | 21 | 2 | Pose |
| ulfkktlib_1645 | T07 native IFP available |
T07 selection_import_t07 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -35.4327 | -1.08543 | 18 | 4 | Pose |
| ulfkktlib_1645 | T08 native IFP available |
T08 selection_import_t08 |
0.829 | 1.000 | 0.511 | native_similarity | final_rank_score | -34.8138 | -1.08887 | 17 | 4 | Pose |
| ulfkktlib_1645 | T16 native IFP available |
T16 selection_import_t16 |
0.772 | 1.000 | 0.350 | native_similarity | final_rank_score | -23.1501 | -0.736901 | 11 | 5 | Pose |