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 | T04 | T13 |
|---|---|---|---|---|---|
|
Z25106808
Cc1ccc(-n2c(C)cc(C(=O)CSc3nncs3)c2C)cc1
|
0.840 | 0.830 | 2 | 0.82 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z25106808 Cc1ccc(-n2c(C)cc(C(=O)CSc3nncs3)c2C)cc1 |
T13 native IFP available |
T13 selection_import_t13 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -24.1546 | -1.19725 | 19 | 6 | Pose |
| Z25106808 Cc1ccc(-n2c(C)cc(C(=O)CSc3nncs3)c2C)cc1 |
T04 native IFP available |
T04 selection_import_t04 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -26.5491 | -1.17091 | 11 | 2 | Pose |