2 compounds in matrix
3 best compound-target hits listed
3 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 | T19 | T21 |
|---|---|---|---|---|---|---|
| ulfkktlib_246 | 0.884 | 0.884 | 1 | 0.88 | ||
| ulfkktlib_2478 | 0.780 | 0.745 | 2 | 0.78 | 0.71 |
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_246 | T21 native IFP available |
T21 selection_import_t21 |
0.884 | 1.000 | 0.668 | native_similarity | final_rank_score | -25.2058 | -1.26777 | 12 | 10 | Pose |
| ulfkktlib_2478 | T08 native IFP available |
T08 selection_import_t08 |
0.780 | 1.000 | 0.372 | native_similarity | final_rank_score | -30.5554 | -1.05808 | 11 | 7 | Pose |
| ulfkktlib_2478 | T19 native IFP available |
T19 selection_import_t19 |
0.710 | 1.000 | 0.171 | native_similarity | final_rank_score | -30.5903 | -0.984064 | 20 | 4 | Pose |