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 | T01 | T08 | T18 | T20 |
|---|---|---|---|---|---|---|---|
|
Z135082068
[H]N(Cc1ccccc1Cl)C(=O)[C@H](C)SCc1nc(N([H])[H])nc(N([H])c2ccc(C)cc2)n1
|
0.859 | 0.819 | 4 | 0.82 | 0.86 | 0.82 | 0.78 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z135082068 [H]N(Cc1ccccc1Cl)C(=O)[C@H](C)SCc1nc(N([H])[H])nc(N([H])c2ccc(C)cc2)n1 |
T08 native IFP available |
T08 selection_import_t08 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -29.9387 | -1.0679 | 16 | 7 | Pose |
| Z135082068 [H]N(Cc1ccccc1Cl)C(=O)[C@H](C)SCc1nc(N([H])[H])nc(N([H])c2ccc(C)cc2)n1 |
T01 native IFP available |
T01 selection_import_t01 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -15.7908 | -0.879344 | 22 | 7 | Pose |
| Z135082068 [H]N(Cc1ccccc1Cl)C(=O)[C@H](C)SCc1nc(N([H])[H])nc(N([H])c2ccc(C)cc2)n1 |
T18 native IFP available |
T18 selection_import_t18 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -18.2288 | -0.743596 | 13 | 5 | Pose |
| Z135082068 [H]N(Cc1ccccc1Cl)C(=O)[C@H](C)SCc1nc(N([H])[H])nc(N([H])c2ccc(C)cc2)n1 |
T20 native IFP available |
T20 selection_import_t20 |
0.779 | 1.000 | 0.369 | native_similarity | final_rank_score | -13.7612 | -0.624042 | 8 | 6 | Pose |