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 | T05 | T17 | T20 |
|---|---|---|---|---|---|---|
| Z2144222809 | 0.859 | 0.840 | 2 | 0.86 | 0.82 | |
| Z2144222809 | 0.793 | 0.793 | 1 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z2144222809 | T05 native IFP available |
T05 selection_import_t05 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -30.0022 | -0.915181 | 12 | 12 | Pose |
| Z2144222809 | T17 native IFP available |
T17 selection_import_t17 |
0.821 | 1.000 | 0.488 | native_similarity | final_rank_score | -24.9512 | -0.695829 | 13 | 6 | Pose |
| Z2144222809 | T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -21.9625 | -0.5952 | 6 | 6 | Pose |