1 compounds in matrix
6 best compound-target hits listed
6 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 | T05 | T07 | T08 | T12 | T13 | T14 |
|---|---|---|---|---|---|---|---|---|---|
| Z1824566179 | 0.900 | 0.842 | 6 | 0.80 | 0.86 | 0.86 | 0.90 | 0.88 | 0.75 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1824566179 | T12 native IFP available |
T12 selection_import_t12 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -25.8227 | -1.35684 | 17 | 8 | Pose |
| Z1824566179 | T13 native IFP available |
T13 selection_import_t13 |
0.878 | 1.000 | 0.650 | native_similarity | final_rank_score | -26.4185 | -1.33119 | 13 | 9 | Pose |
| Z1824566179 | T07 native IFP available |
T07 selection_import_t07 |
0.860 | 1.000 | 0.599 | native_similarity | final_rank_score | -31.9595 | -1.55505 | 13 | 6 | Pose |
| Z1824566179 | T08 native IFP available |
T08 selection_import_t08 |
0.860 | 1.000 | 0.599 | native_similarity | final_rank_score | -31.1756 | -1.51382 | 13 | 6 | Pose |
| Z1824566179 | T05 native IFP available |
T05 selection_import_t05 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -29.8537 | -1.48611 | 12 | 6 | Pose |
| Z1824566179 | T14 native IFP available |
T14 selection_import_t14 |
0.753 | 1.000 | 0.294 | native_similarity | final_rank_score | -19.7886 | -1.06948 | 12 | 5 | Pose |