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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44852102 | T21 native IFP available |
T21 selection_import_t21 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -22.6591 | -1.07859 | 15 | 12 | Pose |
| Z44852102 | T22 native IFP available |
T22 selection_import_t22 |
0.919 | 1.000 | 0.770 | native_similarity | final_rank_score | -30.1316 | -1.24966 | 22 | 10 | Pose |
| Z44852102 | T10 native IFP available |
T10 selection_import_t10 |
0.891 | 1.000 | 0.687 | native_similarity | final_rank_score | -19.0549 | -1.05379 | 16 | 11 | Pose |
| Z44852102 | T13 native IFP available |
T13 selection_import_t13 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -28.7142 | -1.22049 | 14 | 11 | Pose |
| Z44852102 | T07 native IFP available |
T07 selection_import_t07 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -34.8563 | -1.34336 | 14 | 7 | Pose |
| Z44852102 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -25.2524 | -1.06649 | 17 | 4 | Pose |
| Z44852102 | T09 native IFP available |
T09 selection_import_t09 |
0.791 | 1.000 | 0.403 | native_similarity | final_rank_score | -24.4025 | -1.10632 | 14 | 5 | Pose |
| Z44852102 | T03 native IFP available |
T03 selection_import_t03 |
0.750 | 1.000 | 0.287 | native_similarity | final_rank_score | -32.5594 | -1.15832 | 10 | 7 | Pose |