1 compounds in matrix
7 best compound-target hits listed
7 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.
| Compound | Best | Mean | Targets | T04 | T05 | T12 | T14 | T17 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| Z16588308 | 0.937 | 0.820 | 7 | 0.81 | 0.89 | 0.94 | 0.73 | 0.77 | 0.81 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z16588308 | T12 native IFP available |
T12 selection_import_t12 |
0.937 | 1.000 | 0.820 | native_similarity | final_rank_score | -33.1996 | -1.2635 | 16 | 12 | Pose |
| Z16588308 | T05 native IFP available |
T05 selection_import_t05 |
0.892 | 1.000 | 0.691 | native_similarity | final_rank_score | -31.1887 | -1.14147 | 18 | 6 | Pose |
| Z16588308 | T04 native IFP available |
T04 selection_import_t04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -22.4821 | -0.918966 | 11 | 5 | Pose |
| Z16588308 | T20 native IFP available |
T20 selection_import_t20 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -20.2448 | -0.753638 | 9 | 5 | Pose |
| Z16588308 | T22 native IFP available |
T22 selection_import_t22 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -30.0875 | -1.19895 | 15 | 13 | Pose |
| Z16588308 | T17 native IFP available |
T17 selection_import_t17 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -23.7072 | -0.944365 | 17 | 5 | Pose |
| Z16588308 | T14 native IFP available |
T14 selection_import_t14 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -22.6476 | -0.922823 | 9 | 6 | Pose |