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 | T04 | T10 | T21 |
|---|---|---|---|---|---|---|
| ulfkktlib_169 | 0.935 | 0.934 | 2 | 0.93 | 0.93 | |
| ulfkktlib_1694 | 0.790 | 0.790 | 1 | 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_169 | T10 native IFP available |
T10 selection_import_t10 |
0.935 | 1.000 | 0.814 | native_similarity | final_rank_score | -22.7912 | -0.845324 | 18 | 11 | Pose |
| ulfkktlib_169 | T21 native IFP available |
T21 selection_import_t21 |
0.934 | 1.000 | 0.811 | native_similarity | final_rank_score | -20.2477 | -0.864012 | 14 | 8 | Pose |
| ulfkktlib_1694 | T04 native IFP available |
T04 selection_import_t04 |
0.790 | 1.000 | 0.401 | native_similarity | final_rank_score | -27.3426 | -3.4304 | 6 | 10 | Pose |