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 | T05 | T07 | T10 |
|---|---|---|---|---|---|---|
| ulfkktlib_2095 | 0.941 | 0.879 | 2 | 0.82 | 0.94 | |
| ulfkktlib_209 | 0.788 | 0.788 | 1 | 0.79 |
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_2095 | T10 native IFP available |
T10 selection_import_t10 |
0.941 | 1.000 | 0.832 | native_similarity | final_rank_score | -17.3383 | -1.16475 | 18 | 11 | Pose |
| ulfkktlib_2095 | T05 native IFP available |
T05 selection_import_t05 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -20.7275 | -1.37317 | 11 | 7 | Pose |
| ulfkktlib_209 | T07 native IFP available |
T07 selection_import_t07 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -22.2535 | -1.04273 | 19 | 3 | Pose |