1 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.
| Compound | Best | Mean | Targets | T03 | T05 | T06 | T11 | T12 | T13 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57008911 | 0.925 | 0.836 | 8 | 0.80 | 0.86 | 0.88 | 0.86 | 0.92 | 0.87 | 0.71 | 0.78 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57008911 | T12 native IFP available |
T12 selection_import_t12 |
0.925 | 1.000 | 0.786 | native_similarity | final_rank_score | -25.1928 | -1.32544 | 18 | 10 | Pose |
| Z57008911 | T06 native IFP available |
T06 selection_import_t06 |
0.880 | 1.000 | 0.657 | native_similarity | final_rank_score | -15.6318 | -1.03442 | 18 | 7 | Pose |
| Z57008911 | T13 native IFP available |
T13 selection_import_t13 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -23.7154 | -1.27144 | 19 | 7 | Pose |
| Z57008911 | T11 native IFP available |
T11 selection_import_t11 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -18.8879 | -1.07862 | 12 | 7 | Pose |
| Z57008911 | T05 native IFP available |
T05 selection_import_t05 |
0.856 | 1.000 | 0.590 | native_similarity | final_rank_score | -23.9439 | -1.22393 | 13 | 9 | Pose |
| Z57008911 | T03 native IFP available |
T03 selection_import_t03 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -22.6406 | -1.17891 | 15 | 4 | Pose |
| Z57008911 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -19.974 | -1.08796 | 13 | 6 | Pose |
| Z57008911 | T16 native IFP available |
T16 selection_import_t16 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -19.8805 | -1.06258 | 12 | 8 | Pose |