2 compounds in matrix
2 best compound-target hits listed
2 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 | T08 | T18 |
|---|---|---|---|---|---|
| ulfkktlib_254 | 0.808 | 0.808 | 1 | 0.81 | |
| ulfkktlib_2578 | 0.764 | 0.764 | 1 | 0.76 |
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_254 | T08 native IFP available |
T08 selection_import_t08 |
0.808 | 1.000 | 0.451 | native_similarity | final_rank_score | -34.5916 | -1.23481 | 17 | 2 | Pose |
| ulfkktlib_2578 | T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -19.5009 | -0.772551 | 11 | 5 | Pose |