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 | T02 | T04 | T06 | T08 | T09 | T18 |
|---|---|---|---|---|---|---|---|---|---|
| Z275023406 | 0.875 | 0.809 | 6 | 0.80 | 0.78 | 0.84 | 0.87 | 0.77 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z275023406 | T08 native IFP available |
T08 selection_import_t08 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -33.2824 | -1.24897 | 17 | 4 | Pose |
| Z275023406 | T06 native IFP available |
T06 selection_import_t06 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -26.7893 | -0.941055 | 17 | 1 | Pose |
| Z275023406 | T02 native IFP available |
T02 selection_import_t02 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -28.2232 | -1.04523 | 17 | 3 | Pose |
| Z275023406 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -21.4084 | -0.828333 | 14 | 4 | Pose |
| Z275023406 | T04 native IFP available |
T04 selection_import_t04 |
0.775 | 1.000 | 0.358 | native_similarity | final_rank_score | -25.4521 | -0.95267 | 11 | 0 | Pose |
| Z275023406 | T09 native IFP available |
T09 selection_import_t09 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -27.5679 | -1.03817 | 15 | 3 | Pose |