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 | T04 | T07 | T08 | T09 | T18 |
|---|---|---|---|---|---|---|---|---|
| Z19316089 | 0.875 | 0.807 | 5 | 0.79 | 0.79 | 0.87 | 0.81 | 0.78 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19316089 | T08 native IFP available |
T08 selection_import_t08 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -30.4961 | -1.08413 | 17 | 6 | Pose |
| Z19316089 | T09 native IFP available |
T09 selection_import_t09 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -26.7722 | -0.939512 | 19 | 4 | Pose |
| Z19316089 | T07 native IFP available |
T07 selection_import_t07 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -25.683 | -0.975721 | 14 | 4 | Pose |
| Z19316089 | T04 native IFP available |
T04 selection_import_t04 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -21.4601 | -0.746492 | 9 | 1 | Pose |
| Z19316089 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -18.7325 | -0.697722 | 13 | 1 | Pose |