2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31545384 [H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@@H](CCSC)NS(=O)(=O)c1ccccc1F |
T12 native IFP available |
T12 selection_import_t12 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -26.3322 | -0.90885 | 17 | 13 | Pose |
| Z31545384 [H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@@H](CCSC)NS(=O)(=O)c1ccccc1F |
T05 native IFP available |
T05 selection_import_t05 |
0.869 | 1.000 | 0.624 | native_similarity | final_rank_score | -28.5015 | -0.916067 | 14 | 10 | Pose |
| Z31545384 [H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@@H](CCSC)NS(=O)(=O)c1ccccc1F |
T22 native IFP available |
T22 selection_import_t22 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -29.952 | -1.05754 | 23 | 10 | Pose |
| Z31545384 [H]N(/N=C(\O)[C@H](CCSC)N([H])S(=O)(=O)c1ccccc1F)C(=O)c1csc(N2CCOCC2)n1 |
T03 native IFP available |
T03 selection_import_t03 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -24.2845 | -0.87813 | 19 | 6 | Pose |
| Z31545384 [H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@@H](CCSC)NS(=O)(=O)c1ccccc1F |
T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -23.6325 | -0.627912 | 14 | 5 | Pose |
| Z31545384 [H]N(/N=C(\O)[C@H](CCSC)N([H])S(=O)(=O)c1ccccc1F)C(=O)c1csc(N2CCOCC2)n1 |
T09 native IFP available |
T09 selection_import_t09 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -24.6714 | -0.830865 | 15 | 4 | Pose |
| Z31545384 [H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@@H](CCSC)NS(=O)(=O)c1ccccc1F |
T15 native IFP available |
T15 selection_import_t15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -26.6443 | -0.733583 | 14 | 7 | Pose |
| Z31545384 [H]N(/N=C(\O)[C@H](CCSC)N([H])S(=O)(=O)c1ccccc1F)C(=O)c1csc(N2CCOCC2)n1 |
T19 native IFP available |
T19 selection_import_t19 |
0.737 | 1.000 | 0.249 | native_similarity | final_rank_score | -36.3498 | -0.974716 | 22 | 7 | Pose |