1 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 | T07 | T19 | T21 |
|---|---|---|---|---|---|---|
| ulfkktlib_2067 | 0.856 | 0.801 | 3 | 0.85 | 0.70 | 0.86 |
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_2067 | T21 native IFP available |
T21 selection_import_t21 |
0.856 | 1.000 | 0.590 | native_similarity | final_rank_score | -21.9919 | -0.961959 | 19 | 8 | Pose |
| ulfkktlib_2067 | T07 native IFP available |
T07 selection_import_t07 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -24.2679 | -1.17414 | 15 | 6 | Pose |
| ulfkktlib_2067 | T19 native IFP available |
T19 selection_import_t19 |
0.696 | 1.000 | 0.132 | native_similarity | final_rank_score | -24.6604 | -1.19194 | 16 | 9 | Pose |