2 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 | T05 | T06 | T07 | T08 |
|---|---|---|---|---|---|---|---|---|---|
| Z1521553982 | 0.953 | 0.921 | 5 | 0.93 | 0.95 | 0.90 | 0.91 | 0.92 | |
| Z1521553982 | 0.767 | 0.767 | 1 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1521553982 | T05 native IFP available |
T05 selection_import_t05 |
0.953 | 1.000 | 0.865 | native_similarity | final_rank_score | -31.8162 | -0.895481 | 16 | 8 | Pose |
| Z1521553982 | T04 native IFP available |
T04 selection_import_t04 |
0.930 | 1.000 | 0.801 | native_similarity | final_rank_score | -36.2625 | -1.09572 | 15 | 10 | Pose |
| Z1521553982 | T08 native IFP available |
T08 selection_import_t08 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -35.8625 | -1.08014 | 17 | 8 | Pose |
| Z1521553982 | T07 native IFP available |
T07 selection_import_t07 |
0.908 | 1.000 | 0.738 | native_similarity | final_rank_score | -38.5514 | -1.13831 | 19 | 9 | Pose |
| Z1521553982 | T06 native IFP available |
T06 selection_import_t06 |
0.897 | 1.000 | 0.707 | native_similarity | final_rank_score | -25.4655 | -0.909031 | 21 | 5 | Pose |
| Z1521553982 | T02 native IFP available |
T02 selection_import_t02 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -26.9955 | -0.808747 | 15 | 5 | Pose |