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 | T06 | T08 | T10 | T11 | T19 | T21 |
|---|---|---|---|---|---|---|---|---|---|
| Z19456538 | 0.906 | 0.846 | 6 | 0.84 | 0.82 | 0.91 | 0.88 | 0.73 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19456538 | T10 native IFP available |
T10 selection_import_t10 |
0.906 | 1.000 | 0.731 | native_similarity | final_rank_score | -23.2893 | -0.970689 | 15 | 11 | Pose |
| Z19456538 | T21 native IFP available |
T21 selection_import_t21 |
0.900 | 1.000 | 0.713 | native_similarity | final_rank_score | -23.7099 | -0.874784 | 15 | 11 | Pose |
| Z19456538 | T11 native IFP available |
T11 selection_import_t11 |
0.880 | 1.000 | 0.656 | native_similarity | final_rank_score | -22.5227 | -0.945496 | 16 | 4 | Pose |
| Z19456538 | T06 native IFP available |
T06 selection_import_t06 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -16.7422 | -0.838338 | 18 | 2 | Pose |
| Z19456538 | T08 native IFP available |
T08 selection_import_t08 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -30.7365 | -1.13615 | 19 | 0 | Pose |
| Z19456538 | T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.236 | native_similarity | final_rank_score | -29.7017 | -1.17737 | 20 | 5 | Pose |