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 | T07 | T10 | T21 | T22 |
|---|---|---|---|---|---|---|---|
| ulfkktlib_1030 | 0.984 | 0.897 | 4 | 0.85 | 0.98 | 0.95 | 0.81 |
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_1030 | T10 native IFP available |
T10 selection_import_t10 |
0.984 | 1.000 | 0.955 | native_similarity | final_rank_score | -18.3183 | -1.28581 | 17 | 15 | Pose |
| ulfkktlib_1030 | T21 native IFP available |
T21 selection_import_t21 |
0.946 | 1.000 | 0.847 | native_similarity | final_rank_score | -22.865 | -1.43382 | 15 | 11 | Pose |
| ulfkktlib_1030 | T07 native IFP available |
T07 selection_import_t07 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -30.9399 | -1.81857 | 12 | 8 | Pose |
| ulfkktlib_1030 | T22 native IFP available |
T22 selection_import_t22 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -32.4153 | -1.75872 | 16 | 16 | Pose |