2 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 | T02 | T06 | T07 | T08 | T09 |
|---|---|---|---|---|---|---|---|---|
| Z1431039903 | 0.911 | 0.911 | 1 | 0.91 | ||||
| Z1431039903 | 0.894 | 0.854 | 4 | 0.83 | 0.89 | 0.85 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1431039903 | T06 native IFP available |
T06 selection_import_t06 |
0.911 | 1.000 | 0.744 | native_similarity | final_rank_score | -19.2405 | -1.30463 | 17 | 8 | Pose |
| Z1431039903 | T07 native IFP available |
T07 selection_import_t07 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -25.985 | -1.62038 | 14 | 7 | Pose |
| Z1431039903 | T08 native IFP available |
T08 selection_import_t08 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -30.758 | -1.80888 | 12 | 6 | Pose |
| Z1431039903 | T09 native IFP available |
T09 selection_import_t09 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -28.2002 | -1.48299 | 16 | 5 | Pose |
| Z1431039903 | T02 native IFP available |
T02 selection_import_t02 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -20.3467 | -1.33548 | 17 | 9 | Pose |