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 | T04 | T05 | T08 | T10 | T12 | T13 | T17 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Z25107081 | 0.926 | 0.859 | 8 | 0.80 | 0.85 | 0.82 | 0.93 | 0.92 | 0.81 | 0.83 | 0.91 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z25107081 | T10 native IFP available |
T10 selection_import_t10 |
0.926 | 1.000 | 0.789 | native_similarity | final_rank_score | -24.0266 | -1.36205 | 16 | 14 | Pose |
| Z25107081 | T12 native IFP available |
T12 selection_import_t12 |
0.921 | 1.000 | 0.775 | native_similarity | final_rank_score | -28.5129 | -1.58228 | 17 | 11 | Pose |
| Z25107081 | T21 native IFP available |
T21 selection_import_t21 |
0.906 | 1.000 | 0.731 | native_similarity | final_rank_score | -26.5081 | -1.49695 | 14 | 10 | Pose |
| Z25107081 | T05 native IFP available |
T05 selection_import_t05 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -32.4157 | -1.84946 | 14 | 10 | Pose |
| Z25107081 | T17 native IFP available |
T17 selection_import_t17 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -21.2053 | -1.20951 | 13 | 7 | Pose |
| Z25107081 | T08 native IFP available |
T08 selection_import_t08 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -30.5415 | -1.84028 | 11 | 8 | Pose |
| Z25107081 | T13 native IFP available |
T13 selection_import_t13 |
0.814 | 1.000 | 0.469 | native_similarity | final_rank_score | -26.4617 | -1.44642 | 13 | 8 | Pose |
| Z25107081 | T04 native IFP available |
T04 selection_import_t04 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -29.0327 | -1.50432 | 10 | 2 | Pose |