2 compounds in matrix
3 best compound-target hits listed
3 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 | T06 | T10 | T14 |
|---|---|---|---|---|---|---|
| Z363947412 | 0.846 | 0.846 | 1 | 0.85 | ||
| Z363947412 | 0.838 | 0.797 | 2 | 0.84 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z363947412 | T10 native IFP available |
T10 selection_import_t10 |
0.846 | 1.000 | 0.561 | native_similarity | final_rank_score | -25.4105 | -0.988525 | 15 | 8 | Pose |
| Z363947412 | T06 native IFP available |
T06 selection_import_t06 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -21.5771 | -0.91712 | 19 | 0 | Pose |
| Z363947412 | T14 native IFP available |
T14 selection_import_t14 |
0.755 | 1.000 | 0.300 | native_similarity | final_rank_score | -21.1808 | -0.854229 | 12 | 4 | Pose |