1 compounds in matrix
8 best compound-target hits listed
8 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 | T07 | T13 | T15 | T17 | T18 | T19 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z16547003
[H]n1cc(C(=O)CSc2nnc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)n2)c2ccccc21
|
0.912 | 0.846 | 8 | 0.91 | 0.87 | 0.89 | 0.80 | 0.91 | 0.80 | 0.70 | 0.89 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z16547003 [H]n1cc(C(=O)CSc2nnc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)n2)c2ccccc21 |
T17 native IFP available |
T17 selection_import_t17 |
0.912 | 1.000 | 0.750 | native_similarity | final_rank_score | -26.2491 | -0.781573 | 18 | 3 | Pose |
| Z16547003 [H]n1cc(C(=O)CSc2nnc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)n2)c2ccccc21 |
T03 native IFP available |
T03 selection_import_t03 |
0.907 | 1.000 | 0.733 | native_similarity | final_rank_score | -26.8544 | -0.830763 | 19 | 3 | Pose |
| Z16547003 [H]n1cc(C(=O)CSc2nnc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)n2)c2ccccc21 |
T21 native IFP available |
T21 selection_import_t21 |
0.893 | 1.000 | 0.694 | native_similarity | final_rank_score | -22.3603 | -0.743873 | 17 | 5 | Pose |
| Z16547003 [H]n1cc(C(=O)CSc2nnc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)n2)c2ccccc21 |
T13 native IFP available |
T13 selection_import_t13 |
0.888 | 1.000 | 0.681 | native_similarity | final_rank_score | -30.0686 | -0.9056 | 18 | 13 | Pose |
| Z16547003 [H]n1cc(C(=O)CSc2nnc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)n2)c2ccccc21 |
T07 native IFP available |
T07 selection_import_t07 |
0.871 | 1.000 | 0.633 | native_similarity | final_rank_score | -33.1536 | -0.96666 | 17 | 1 | Pose |
| Z16547003 [H]n1cc(C(=O)CSc2nnc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)n2)c2ccccc21 |
T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -19.4476 | -0.650369 | 12 | 1 | Pose |
| Z16547003 [H]n1cc(C(=O)CSc2nnc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)n2)c2ccccc21 |
T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -24.0929 | -0.713479 | 13 | 4 | Pose |
| Z16547003 [H]n1cc(C(=O)CSc2nnc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)n2)c2ccccc21 |
T19 native IFP available |
T19 selection_import_t19 |
0.701 | 1.000 | 0.146 | native_similarity | final_rank_score | -29.6247 | -1.03039 | 21 | 3 | Pose |