2 compounds in matrix
5 best compound-target hits listed
5 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49576055 | T12 native IFP available |
T12 selection_import_t12 |
0.925 | 1.000 | 0.787 | native_similarity | final_rank_score | -25.4655 | -1.11954 | 18 | 11 | Pose |
| Z49576055 | T22 native IFP available |
T22 selection_import_t22 |
0.923 | 1.000 | 0.781 | native_similarity | final_rank_score | -34.6657 | -1.43366 | 20 | 13 | Pose |
| Z49576055 | T21 native IFP available |
T21 selection_import_t21 |
0.912 | 1.000 | 0.748 | native_similarity | final_rank_score | -22.6755 | -0.972039 | 18 | 11 | Pose |
| Z49576055 | T06 native IFP available |
T06 selection_import_t06 |
0.815 | 1.000 | 0.471 | native_similarity | final_rank_score | -18.4151 | -0.91314 | 15 | 5 | Pose |
| Z49576055 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -19.6752 | -0.93589 | 13 | 7 | Pose |