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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z24304592 [H]N([H])/C(C)=C(/C#N)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C |
T05 native IFP available |
T05 selection_import_t05 |
0.870 | 1.000 | 0.627 | native_similarity | final_rank_score | -29.5116 | -1.08393 | 14 | 6 | Pose |
| Z24304592 [H]N([H])/C(C)=C(/C#N)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C |
T22 native IFP available |
T22 selection_import_t22 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -32.1344 | -1.15688 | 20 | 11 | Pose |
| Z24304592 [H]N([H])/C(C)=C(/C#N)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C |
T11 native IFP available |
T11 selection_import_t11 |
0.847 | 1.000 | 0.563 | native_similarity | final_rank_score | -24.9148 | -0.888421 | 19 | 5 | Pose |
| Z24304592 [H]N([H])/C(C)=C(/C#N)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C |
T08 native IFP available |
T08 selection_import_t08 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -32.1453 | -1.22174 | 14 | 6 | Pose |
| Z24304592 [H]N([H])/C(C)=C(\C#N)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C |
T14 native IFP available |
T14 selection_import_t14 |
0.806 | 1.000 | 0.447 | native_similarity | final_rank_score | -24.385 | -0.887855 | 19 | 7 | Pose |
| Z24304592 [H]N([H])/C(C)=C(\C#N)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C |
T15 native IFP available |
T15 selection_import_t15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -20.5563 | -0.869958 | 14 | 4 | Pose |