2 compounds in matrix
8 best compound-target hits listed
8 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49732247 | T07 native IFP available |
T07 selection_import_t07 |
0.919 | 1.000 | 0.769 | native_similarity | final_rank_score | -34.221 | -1.51564 | 16 | 9 | Pose |
| Z49732247 | T08 native IFP available |
T08 selection_import_t08 |
0.906 | 1.000 | 0.733 | native_similarity | final_rank_score | -32.5334 | -1.46157 | 15 | 11 | Pose |
| Z49732247 | T10 native IFP available |
T10 selection_import_t10 |
0.906 | 1.000 | 0.731 | native_similarity | final_rank_score | -23.4369 | -1.14839 | 15 | 14 | Pose |
| Z49732247 | T21 native IFP available |
T21 selection_import_t21 |
0.892 | 1.000 | 0.691 | native_similarity | final_rank_score | -23.0628 | -1.17975 | 15 | 8 | Pose |
| Z49732247 | T01 native IFP available |
T01 selection_import_t01 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -25.3959 | -1.12492 | 15 | 5 | Pose |
| Z49732247 | T05 native IFP available |
T05 selection_import_t05 |
0.810 | 1.000 | 0.456 | native_similarity | final_rank_score | -24.0791 | -1.20531 | 8 | 7 | Pose |
| Z49732247 | T14 native IFP available |
T14 selection_import_t14 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -24.7538 | -1.19467 | 12 | 8 | Pose |
| Z49732247 | T19 native IFP available |
T19 selection_import_t19 |
0.726 | 1.000 | 0.218 | native_similarity | final_rank_score | -26.7145 | -1.52382 | 17 | 10 | Pose |