1 compounds in matrix
4 best compound-target hits listed
4 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 | T10 | T18 | T21 |
|---|---|---|---|---|---|---|---|
| Z19223403 | 0.879 | 0.858 | 4 | 0.87 | 0.88 | 0.81 | 0.88 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19223403 | T10 native IFP available |
T10 selection_import_t10 |
0.879 | 1.000 | 0.655 | native_similarity | final_rank_score | -22.0588 | -0.831698 | 14 | 9 | Pose |
| Z19223403 | T21 native IFP available |
T21 selection_import_t21 |
0.875 | 1.000 | 0.644 | native_similarity | final_rank_score | -19.3942 | -0.762646 | 15 | 8 | Pose |
| Z19223403 | T05 native IFP available |
T05 selection_import_t05 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -28.196 | -0.894589 | 18 | 7 | Pose |
| Z19223403 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -17.9647 | -0.65012 | 15 | 2 | Pose |