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 | T19 | T22 |
|---|---|---|---|---|---|---|---|
| ulfkktlib_2474 | 0.866 | 0.802 | 4 | 0.87 | 0.80 | 0.73 | 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_2474 | T07 native IFP available |
T07 selection_import_t07 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -25.3428 | -0.837776 | 16 | 4 | Pose |
| ulfkktlib_2474 | T22 native IFP available |
T22 selection_import_t22 |
0.810 | 1.000 | 0.458 | native_similarity | final_rank_score | -28.8227 | -0.896066 | 18 | 9 | Pose |
| ulfkktlib_2474 | T08 native IFP available |
T08 selection_import_t08 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -30.4046 | -0.893109 | 14 | 5 | Pose |
| ulfkktlib_2474 | T19 native IFP available |
T19 selection_import_t19 |
0.732 | 1.000 | 0.234 | native_similarity | final_rank_score | -29.4703 | -0.899004 | 21 | 7 | Pose |