1 compounds in matrix
5 best compound-target hits listed
5 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 | T10 | T11 | T14 | T20 |
|---|---|---|---|---|---|---|---|---|
| ulfkktlib_3273 | 0.861 | 0.815 | 5 | 0.80 | 0.86 | 0.84 | 0.78 | 0.79 |
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_3273 | T10 native IFP available |
T10 selection_import_t10 |
0.861 | 1.000 | 0.603 | native_similarity | final_rank_score | -22.3371 | -1.26072 | 12 | 9 | Pose |
| ulfkktlib_3273 | T11 native IFP available |
T11 selection_import_t11 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -24.7998 | -1.31314 | 14 | 7 | Pose |
| ulfkktlib_3273 | T04 native IFP available |
T04 selection_import_t04 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -26.072 | -1.33092 | 10 | 2 | Pose |
| ulfkktlib_3273 | T20 native IFP available |
T20 selection_import_t20 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -21.6209 | -0.999302 | 7 | 7 | Pose |
| ulfkktlib_3273 | T14 native IFP available |
T14 selection_import_t14 |
0.783 | 1.000 | 0.380 | native_similarity | final_rank_score | -24.7733 | -1.23301 | 10 | 8 | Pose |