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 | T03 | T11 | T12 | T18 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| Z57906434 | 0.929 | 0.860 | 6 | 0.82 | 0.87 | 0.90 | 0.76 | 0.93 | 0.88 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57906434 | T21 native IFP available |
T21 selection_import_t21 |
0.929 | 1.000 | 0.798 | native_similarity | final_rank_score | -21.9677 | -0.975432 | 17 | 12 | Pose |
| Z57906434 | T12 native IFP available |
T12 selection_import_t12 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -23.2623 | -1.08628 | 17 | 12 | Pose |
| Z57906434 | T22 native IFP available |
T22 selection_import_t22 |
0.883 | 1.000 | 0.665 | native_similarity | final_rank_score | -35.2248 | -1.46863 | 17 | 14 | Pose |
| Z57906434 | T11 native IFP available |
T11 selection_import_t11 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -19.2689 | -0.972343 | 18 | 4 | Pose |
| Z57906434 | T03 native IFP available |
T03 selection_import_t03 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -20.2949 | -1.01915 | 15 | 5 | Pose |
| Z57906434 | T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -17.7436 | -0.866465 | 13 | 3 | Pose |