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 | T03 | T07 | T08 | T14 |
|---|---|---|---|---|---|---|---|
| Z126938578 | 0.878 | 0.846 | 4 | 0.88 | 0.86 | 0.86 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z126938578 | T03 native IFP available |
T03 selection_import_t03 |
0.878 | 1.000 | 0.651 | native_similarity | final_rank_score | -26.4756 | -0.98423 | 18 | 2 | Pose |
| Z126938578 | T07 native IFP available |
T07 selection_import_t07 |
0.864 | 1.000 | 0.613 | native_similarity | final_rank_score | -27.0393 | -1.11394 | 15 | 3 | Pose |
| Z126938578 | T08 native IFP available |
T08 selection_import_t08 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -28.0154 | -1.17511 | 12 | 6 | Pose |
| Z126938578 | T14 native IFP available |
T14 selection_import_t14 |
0.783 | 1.000 | 0.380 | native_similarity | final_rank_score | -22.8672 | -0.872657 | 13 | 5 | Pose |