2 compounds in matrix
6 best compound-target hits listed
6 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z54938583 [H]N([H])n1c(S[C@H](C(=O)c2cn([H])c3ccccc23)c2ccccc2)nnc1-c1ccc(OC)c(OC)c1 |
T01 native IFP available |
T01 selection_import_t01 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -23.2003 | -0.762299 | 17 | 4 | Pose |
| Z54938583 [H]N([H])n1c(S[C@@H](C(=O)c2cn([H])c3ccccc23)c2ccccc2)nnc1-c1ccc(OC)c(OC)c1 |
T07 native IFP available |
T07 selection_import_t07 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -31.2638 | -0.859212 | 19 | 8 | Pose |
| Z54938583 [H]N([H])n1c(S[C@H](C(=O)c2cn([H])c3ccccc23)c2ccccc2)nnc1-c1ccc(OC)c(OC)c1 |
T11 native IFP available |
T11 selection_import_t11 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -23.4943 | -0.691369 | 14 | 4 | Pose |
| Z54938583 [H]N([H])n1c(S[C@H](C(=O)c2cn([H])c3ccccc23)c2ccccc2)nnc1-c1ccc(OC)c(OC)c1 |
T09 native IFP available |
T09 selection_import_t09 |
0.805 | 1.000 | 0.444 | native_similarity | final_rank_score | -19.8565 | -0.735224 | 17 | 6 | Pose |
| Z54938583 [H]N([H])n1c(S[C@H](C(=O)c2cn([H])c3ccccc23)c2ccccc2)nnc1-c1ccc(OC)c(OC)c1 |
T03 native IFP available |
T03 selection_import_t03 |
0.791 | 1.000 | 0.403 | native_similarity | final_rank_score | -25.0279 | -0.814168 | 18 | 3 | Pose |
| Z54938583 [H]N([H])n1c(S[C@@H](C(=O)c2cn([H])c3ccccc23)c2ccccc2)nnc1-c1ccc(OC)c(OC)c1 |
T19 native IFP available |
T19 selection_import_t19 |
0.752 | 1.000 | 0.291 | native_similarity | final_rank_score | -32.066 | -0.992974 | 24 | 9 | Pose |