4 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 | T02 | T03 | T15 |
|---|---|---|---|---|---|---|---|
|
TC86
[H]O[C@@H](c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[n+]1[H])C(C)(C)c1cn(C)c2ccccc12
|
0.857 | 0.857 | 1 | 0.86 | |||
|
TC86
[H]O[C@H](c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(C)(C)c1cn(C)c2ccccc12
|
0.843 | 0.843 | 1 | 0.84 | |||
|
TC86
[H]O[C@H](c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[n+]1[H])C(C)(C)c1cn(C)c2ccccc12
|
0.843 | 0.843 | 1 | 0.84 | |||
|
TC86
[H]O[C@@H](c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(C)(C)c1cn(C)c2ccccc12
|
0.793 | 0.793 | 1 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC86 [H]O[C@@H](c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[n+]1[H])C(C)(C)c1cn(C)c2ccccc12 |
T03 native IFP available |
T03 selection_import_t03 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -26.593 | -0.750591 | 18 | 2 | Pose |
| TC86 [H]O[C@H](c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(C)(C)c1cn(C)c2ccccc12 |
T01 native IFP available |
T01 selection_import_t01 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -28.9037 | -0.734318 | 18 | 3 | Pose |
| TC86 [H]O[C@H](c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[n+]1[H])C(C)(C)c1cn(C)c2ccccc12 |
T02 native IFP available |
T02 selection_import_t02 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -29.717 | -0.755105 | 18 | 2 | Pose |
| TC86 [H]O[C@@H](c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(C)(C)c1cn(C)c2ccccc12 |
T15 native IFP available |
T15 selection_import_t15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -22.9736 | -0.673409 | 14 | 4 | Pose |