1 compounds in matrix
4 best compound-target hits listed
4 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 | T03 | T04 | T07 | T08 |
|---|---|---|---|---|---|---|---|
|
Z15971864
[H]N(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1)c1cc(C)on1
|
0.830 | 0.812 | 4 | 0.83 | 0.81 | 0.80 | 0.81 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z15971864 [H]N(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1)c1cc(C)on1 |
T03 native IFP available |
T03 selection_import_t03 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -27.4853 | -0.92414 | 17 | 4 | Pose |
| Z15971864 [H]N(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1)c1cc(C)on1 |
T08 native IFP available |
T08 selection_import_t08 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -34.2177 | -1.13488 | 19 | 4 | Pose |
| Z15971864 [H]N(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1)c1cc(C)on1 |
T04 native IFP available |
T04 selection_import_t04 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -27.6365 | -0.954818 | 12 | 2 | Pose |
| Z15971864 [H]N(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1)c1cc(C)on1 |
T07 native IFP available |
T07 selection_import_t07 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -30.9009 | -1.06306 | 15 | 4 | Pose |