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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56811592 [H]N([H])c1nnc(CCN2C(=O)S/C(=C/c3ccc(N(C)C)cc3)C2=O)s1 |
T05 native IFP available |
T05 selection_import_t05 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -33.3174 | -1.18417 | 13 | 6 | Pose |
| Z56811592 [H]N([H])c1nnc(CCN2C(=O)S/C(=C\c3ccc(N(C)C)cc3)C2=O)s1 |
T04 native IFP available |
T04 selection_import_t04 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -28.5446 | -1.08581 | 12 | 5 | Pose |
| Z56811592 [H]N([H])c1nnc(CCN2C(=O)S/C(=C/c3ccc(N(C)C)cc3)C2=O)s1 |
T22 native IFP available |
T22 selection_import_t22 |
0.815 | 1.000 | 0.473 | native_similarity | final_rank_score | -31.5724 | -1.24952 | 19 | 13 | Pose |
| Z56811592 [H]N([H])c1nnc(CCN2C(=O)S/C(=C\c3ccc(N(C)C)cc3)C2=O)s1 |
T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -25.4353 | -0.975966 | 16 | 6 | Pose |
| Z56811592 [H]N([H])c1nnc(CCN2C(=O)S/C(=C/c3ccc(N(C)C)cc3)C2=O)s1 |
T03 native IFP available |
T03 selection_import_t03 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -28.5777 | -1.08364 | 15 | 5 | Pose |
| Z56811592 [H]N([H])c1nnc(CCN2C(=O)S/C(=C/c3ccc(N(C)C)cc3)C2=O)s1 |
T11 native IFP available |
T11 selection_import_t11 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -22.1 | -0.976606 | 21 | 6 | Pose |