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 | T01 | T02 | T07 | T08 | T15 | T19 |
|---|---|---|---|---|---|---|---|---|---|
| Z57785698 | 0.860 | 0.808 | 6 | 0.86 | 0.80 | 0.86 | 0.81 | 0.77 | 0.75 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57785698 | T01 native IFP available |
T01 selection_import_t01 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -28.3628 | -0.777359 | 18 | 0 | Pose |
| Z57785698 | T07 native IFP available |
T07 selection_import_t07 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -28.2056 | -0.922215 | 20 | 3 | Pose |
| Z57785698 | T08 native IFP available |
T08 selection_import_t08 |
0.815 | 1.000 | 0.471 | native_similarity | final_rank_score | -29.6053 | -0.983097 | 17 | 2 | Pose |
| Z57785698 | T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -24.5357 | -0.777533 | 16 | 2 | Pose |
| Z57785698 | T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -22.8088 | -0.692691 | 15 | 1 | Pose |
| Z57785698 | T19 native IFP available |
T19 selection_import_t19 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -28.9175 | -1.03957 | 21 | 7 | Pose |