1 compounds in matrix
5 best compound-target hits listed
5 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 | T03 | T11 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|
| Z30002984 | 0.912 | 0.869 | 5 | 0.85 | 0.87 | 0.84 | 0.91 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z30002984 | T20 native IFP available |
T20 selection_import_t20 |
0.912 | 1.000 | 0.749 | native_similarity | final_rank_score | -19.714 | -0.60549 | 14 | 6 | Pose |
| Z30002984 | T22 native IFP available |
T22 selection_import_t22 |
0.875 | 1.000 | 0.642 | native_similarity | final_rank_score | -29.7688 | -0.893083 | 24 | 10 | Pose |
| Z30002984 | T11 native IFP available |
T11 selection_import_t11 |
0.872 | 1.000 | 0.636 | native_similarity | final_rank_score | -20.8391 | -0.723 | 13 | 5 | Pose |
| Z30002984 | T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -19.0311 | -0.77895 | 17 | 2 | Pose |
| Z30002984 | T18 native IFP available |
T18 selection_import_t18 |
0.842 | 1.000 | 0.547 | native_similarity | final_rank_score | -14.063 | -0.578126 | 13 | 2 | Pose |