1 compounds in matrix
5 best compound-target hits listed
5 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 | T10 | T11 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|
| ulfkktlib_626 | 0.950 | 0.889 | 5 | 0.83 | 0.95 | 0.89 | 0.91 | 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_626 | T10 native IFP available |
T10 selection_import_t10 |
0.950 | 1.000 | 0.856 | native_similarity | final_rank_score | -19.7669 | -1.21769 | 17 | 14 | Pose |
| ulfkktlib_626 | T21 native IFP available |
T21 selection_import_t21 |
0.914 | 1.000 | 0.753 | native_similarity | final_rank_score | -19.2148 | -1.18465 | 14 | 12 | Pose |
| ulfkktlib_626 | T11 native IFP available |
T11 selection_import_t11 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -22.1484 | -1.1962 | 18 | 5 | Pose |
| ulfkktlib_626 | T22 native IFP available |
T22 selection_import_t22 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -29.5046 | -1.44555 | 15 | 11 | Pose |
| ulfkktlib_626 | T05 native IFP available |
T05 selection_import_t05 |
0.832 | 1.000 | 0.521 | native_similarity | final_rank_score | -21.776 | -1.33289 | 14 | 3 | Pose |