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 | T06 | T07 | T14 | T16 | T21 |
|---|---|---|---|---|---|---|---|---|
| ulfkktlib_2363 | 0.860 | 0.791 | 5 | 0.83 | 0.86 | 0.73 | 0.70 | 0.84 |
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_2363 | T07 native IFP available |
T07 selection_import_t07 |
0.860 | 1.000 | 0.601 | native_similarity | final_rank_score | -32.3609 | -1.50434 | 15 | 5 | Pose |
| ulfkktlib_2363 | T21 native IFP available |
T21 selection_import_t21 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -23.8454 | -1.27219 | 15 | 8 | Pose |
| ulfkktlib_2363 | T06 native IFP available |
T06 selection_import_t06 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -25.1405 | -1.31497 | 16 | 6 | Pose |
| ulfkktlib_2363 | T14 native IFP available |
T14 selection_import_t14 |
0.727 | 1.000 | 0.220 | native_similarity | final_rank_score | -22.1346 | -1.21137 | 9 | 10 | Pose |
| ulfkktlib_2363 | T16 native IFP available |
T16 selection_import_t16 |
0.701 | 1.000 | 0.146 | native_similarity | final_rank_score | -24.0485 | -1.15695 | 8 | 8 | Pose |