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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z16382127 [H]N(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)[C@H]1CCS(=O)(=O)C1 |
T21 native IFP available |
T21 selection_import_t21 |
0.940 | 1.000 | 0.828 | native_similarity | final_rank_score | -25.6343 | -0.914349 | 16 | 14 | Pose |
| Z16382127 [H]N(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 |
T06 native IFP available |
T06 selection_import_t06 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -26.9951 | -0.926626 | 18 | 2 | Pose |
| Z16382127 [H]N(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)[C@H]1CCS(=O)(=O)C1 |
T04 native IFP available |
T04 selection_import_t04 |
0.805 | 1.000 | 0.442 | native_similarity | final_rank_score | -27.529 | -0.912628 | 12 | 0 | Pose |
| Z16382127 [H]N(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)[C@H]1CCS(=O)(=O)C1 |
T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -25.5464 | -0.859465 | 13 | 4 | Pose |
| Z16382127 [H]N(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)[C@H]1CCS(=O)(=O)C1 |
T19 native IFP available |
T19 selection_import_t19 |
0.740 | 1.000 | 0.258 | native_similarity | final_rank_score | -33.7196 | -1.18678 | 17 | 6 | Pose |