2 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 | T11 | T12 | T14 | T17 |
|---|---|---|---|---|---|---|---|
| Z1508915075 | 0.890 | 0.793 | 2 | 0.89 | 0.70 | ||
| Z1508915075 | 0.875 | 0.827 | 2 | 0.87 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1508915075 | T11 native IFP available |
T11 selection_import_t11 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -22.9103 | -1.59616 | 14 | 8 | Pose |
| Z1508915075 | T12 native IFP available |
T12 selection_import_t12 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -18.4717 | -1.79632 | 15 | 8 | Pose |
| Z1508915075 | T14 native IFP available |
T14 selection_import_t14 |
0.778 | 1.000 | 0.366 | native_similarity | final_rank_score | -18.5306 | -1.49731 | 10 | 7 | Pose |
| Z1508915075 | T17 native IFP available |
T17 selection_import_t17 |
0.696 | 1.000 | 0.132 | native_similarity | final_rank_score | -21.8913 | -1.48991 | 12 | 9 | Pose |