3 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 | T05 | T08 | T20 |
|---|---|---|---|---|---|---|
| Z1222343478 | 0.874 | 0.874 | 1 | 0.87 | ||
| Z1222343478 | 0.850 | 0.850 | 1 | 0.85 | ||
| Z1222343478 | 0.838 | 0.838 | 1 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1222343478 | T20 native IFP available |
T20 selection_import_t20 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -16.4202 | -0.861244 | 10 | 5 | Pose |
| Z1222343478 | T05 native IFP available |
T05 selection_import_t05 |
0.850 | 1.000 | 0.572 | native_similarity | final_rank_score | -28.9157 | -1.3591 | 10 | 10 | Pose |
| Z1222343478 | T08 native IFP available |
T08 selection_import_t08 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -26.9158 | -1.48286 | 11 | 11 | Pose |