1 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 | T02 | T09 | T12 |
|---|---|---|---|---|---|---|
| Z275021378 | 0.901 | 0.823 | 3 | 0.80 | 0.77 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z275021378 | T12 native IFP available |
T12 selection_import_t12 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -22.7767 | -0.902631 | 18 | 6 | Pose |
| Z275021378 | T02 native IFP available |
T02 selection_import_t02 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -24.4706 | -0.855232 | 17 | 3 | Pose |
| Z275021378 | T09 native IFP available |
T09 selection_import_t09 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -25.7067 | -0.850618 | 15 | 3 | Pose |