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 | T04 | T07 | T12 | T19 |
|---|---|---|---|---|---|---|---|
| ulfkktlib_2441 | 0.912 | 0.804 | 4 | 0.80 | 0.81 | 0.91 | 0.70 |
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_2441 | T12 native IFP available |
T12 selection_import_t12 |
0.912 | 1.000 | 0.749 | native_similarity | final_rank_score | -29.8109 | -0.92551 | 13 | 14 | Pose |
| ulfkktlib_2441 | T07 native IFP available |
T07 selection_import_t07 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -27.673 | -1.08992 | 15 | 7 | Pose |
| ulfkktlib_2441 | T04 native IFP available |
T04 selection_import_t04 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -22.615 | -0.906886 | 11 | 1 | Pose |
| ulfkktlib_2441 | T19 native IFP available |
T19 selection_import_t19 |
0.703 | 1.000 | 0.151 | native_similarity | final_rank_score | -35.7099 | -1.21818 | 18 | 12 | Pose |