3 compounds in matrix
5 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 | T04 | T07 | T19 | T20 |
|---|---|---|---|---|---|---|---|
| ulfkktlib_151 | 0.873 | 0.873 | 1 | 0.87 | |||
| ulfkktlib_1515 | 0.867 | 0.811 | 2 | 0.75 | 0.87 | ||
| ulfkktlib_1515 | 0.820 | 0.807 | 2 | 0.79 | 0.82 |
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_151 | T07 native IFP available |
T07 selection_import_t07 |
0.873 | 1.000 | 0.638 | native_similarity | final_rank_score | -24.3065 | -1.29315 | 19 | 4 | Pose |
| ulfkktlib_1515 | T20 native IFP available |
T20 selection_import_t20 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -19.5737 | -0.852733 | 12 | 4 | Pose |
| ulfkktlib_1515 | T07 native IFP available |
T07 selection_import_t07 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -28.0957 | -1.25455 | 18 | 3 | Pose |
| ulfkktlib_1515 | T04 native IFP available |
T04 selection_import_t04 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -27.9143 | -1.08517 | 12 | 2 | Pose |
| ulfkktlib_1515 | T19 native IFP available |
T19 selection_import_t19 |
0.755 | 1.000 | 0.299 | native_similarity | final_rank_score | -31.2401 | -1.33554 | 21 | 6 | Pose |