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 | T08 | T13 | T14 |
|---|---|---|---|---|---|---|---|
| ulfkktlib_2309 | 0.862 | 0.838 | 4 | 0.84 | 0.84 | 0.86 | 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_2309 | T13 native IFP available |
T13 selection_import_t13 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -28.8277 | -1.46971 | 21 | 6 | Pose |
| ulfkktlib_2309 | T07 native IFP available |
T07 selection_import_t07 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -31.3363 | -1.61571 | 13 | 5 | Pose |
| ulfkktlib_2309 | T08 native IFP available |
T08 selection_import_t08 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -30.9228 | -1.60016 | 13 | 5 | Pose |
| ulfkktlib_2309 | T14 native IFP available |
T14 selection_import_t14 |
0.814 | 1.000 | 0.467 | native_similarity | final_rank_score | -19.5402 | -1.09904 | 11 | 5 | Pose |