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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z87656593 | T22 native IFP available |
T22 selection_import_t22 |
0.919 | 1.000 | 0.770 | native_similarity | final_rank_score | -34.6245 | -1.30783 | 22 | 10 | Pose |
| Z87656593 | T12 native IFP available |
T12 selection_import_t12 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -27.4884 | -0.963748 | 18 | 13 | Pose |
| Z87656593 | T09 native IFP available |
T09 selection_import_t09 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -23.2748 | -0.926792 | 16 | 7 | Pose |
| Z87656593 | T11 native IFP available |
T11 selection_import_t11 |
0.836 | 1.000 | 0.530 | native_similarity | final_rank_score | -21.9787 | -0.879661 | 18 | 6 | Pose |
| Z87656593 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -24.5022 | -0.934815 | 13 | 5 | Pose |