1 compounds in matrix
2 best compound-target hits listed
2 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 | T04 |
|---|---|---|---|---|---|
|
Z28626011
[H]N([H])c1c(N(CCC(C)C)C(=O)CCCSc2nc3ccccc3n2[H])c(=O)n([H])c(=O)n1Cc1ccccc1
|
0.887 | 0.844 | 2 | 0.89 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z28626011 [H]N([H])c1c(N(CCC(C)C)C(=O)CCCSc2nc3ccccc3n2[H])c(=O)n([H])c(=O)n1Cc1ccccc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -21.5576 | -0.693845 | 21 | 3 | Pose |
| Z28626011 [H]N([H])c1c(N(CCC(C)C)C(=O)CCCSc2nc3ccccc3n2[H])c(=O)n([H])c(=O)n1Cc1ccccc1 |
T04 native IFP available |
T04 selection_import_t04 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -23.5795 | -0.699604 | 17 | 2 | Pose |