1 compounds in matrix
6 best compound-target hits listed
6 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 | T08 | T10 | T12 | T17 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|
| Z31233831 | 0.926 | 0.892 | 6 | 0.85 | 0.93 | 0.93 | 0.90 | 0.82 | 0.92 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31233831 | T10 native IFP available |
T10 selection_import_t10 |
0.926 | 1.000 | 0.789 | native_similarity | final_rank_score | -24.7094 | -1.0824 | 16 | 12 | Pose |
| Z31233831 | T12 native IFP available |
T12 selection_import_t12 |
0.925 | 1.000 | 0.787 | native_similarity | final_rank_score | -27.9472 | -1.21585 | 18 | 14 | Pose |
| Z31233831 | T21 native IFP available |
T21 selection_import_t21 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -26.7692 | -1.04382 | 16 | 12 | Pose |
| Z31233831 | T17 native IFP available |
T17 selection_import_t17 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -22.6946 | -0.927332 | 15 | 9 | Pose |
| Z31233831 | T08 native IFP available |
T08 selection_import_t08 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -33.3601 | -1.39126 | 19 | 6 | Pose |
| Z31233831 | T20 native IFP available |
T20 selection_import_t20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -20.0454 | -0.8048 | 11 | 5 | Pose |