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 | T11 | T15 | T19 |
|---|---|---|---|---|---|---|
| ulfkktlib_1234 | 0.882 | 0.815 | 2 | 0.88 | 0.75 | |
| ulfkktlib_1234 | 0.793 | 0.793 | 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_1234 | T11 native IFP available |
T11 selection_import_t11 |
0.882 | 1.000 | 0.662 | native_similarity | final_rank_score | -20.285 | -0.742984 | 12 | 5 | Pose |
| ulfkktlib_1234 | T15 native IFP available |
T15 selection_import_t15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -24.8344 | -0.753225 | 14 | 5 | Pose |
| ulfkktlib_1234 | T19 native IFP available |
T19 selection_import_t19 |
0.748 | 1.000 | 0.280 | native_similarity | final_rank_score | -33.9431 | -0.979854 | 19 | 6 | Pose |