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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z45452525 | T12 native IFP available |
T12 selection_import_t12 |
0.903 | 1.000 | 0.722 | native_similarity | final_rank_score | -28.7628 | -0.841732 | 18 | 9 | Pose |
| Z45452525 | T08 native IFP available |
T08 selection_import_t08 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -31.6549 | -1.00379 | 18 | 3 | Pose |
| Z45452525 | T10 native IFP available |
T10 selection_import_t10 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -23.41 | -0.813551 | 16 | 8 | Pose |
| Z45452525 | T01 native IFP available |
T01 selection_import_t01 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -24.9162 | -0.802139 | 18 | 2 | Pose |
| Z45452525 | T03 native IFP available |
T03 selection_import_t03 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -25.4018 | -0.835379 | 20 | 2 | Pose |
| Z45452525 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.497 | native_similarity | final_rank_score | -21.5029 | -0.653259 | 12 | 1 | Pose |
| Z45452525 | T22 native IFP available |
T22 selection_import_t22 |
0.814 | 1.000 | 0.468 | native_similarity | final_rank_score | -30.8756 | -0.989254 | 22 | 8 | Pose |
| Z45452525 | T19 native IFP available |
T19 selection_import_t19 |
0.745 | 1.000 | 0.270 | native_similarity | final_rank_score | -33.4383 | -1.05214 | 23 | 5 | Pose |