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 | T05 | T06 | T17 |
|---|---|---|---|---|---|---|
| ulfkktlib_1043 | 0.858 | 0.818 | 3 | 0.85 | 0.86 | 0.74 |
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_1043 | T06 native IFP available |
T06 selection_import_t06 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -19.8442 | -1.12816 | 16 | 4 | Pose |
| ulfkktlib_1043 | T05 native IFP available |
T05 selection_import_t05 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -25.8352 | -1.41238 | 15 | 9 | Pose |
| ulfkktlib_1043 | T17 native IFP available |
T17 selection_import_t17 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -21.5608 | -1.10387 | 15 | 7 | Pose |