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 | T04 | T05 | T10 | T19 |
|---|---|---|---|---|---|---|---|
|
Z49728506
C/C(=N/N=C(\O)[C@@H]1COc2ccccc2O1)c1ccccn1
|
0.859 | 0.859 | 1 | 0.86 | |||
|
Z49728506
C/C(=N/N=C(\O)[C@H]1COc2ccccc2O1)c1ccccn1
|
0.841 | 0.841 | 1 | 0.84 | |||
|
Z49728506
[H]N(/N=C(\C)c1ccccn1)C(=O)[C@H]1COc2ccccc2O1
|
0.800 | 0.800 | 1 | 0.80 | |||
|
Z49728506
C/C(=N\N=C(/O)[C@@H]1COc2ccccc2O1)c1ccccn1
|
0.726 | 0.726 | 1 | 0.73 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49728506 C/C(=N/N=C(\O)[C@@H]1COc2ccccc2O1)c1ccccn1 |
T10 native IFP available |
T10 selection_import_t10 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -23.5496 | -1.10349 | 13 | 14 | Pose |
| Z49728506 C/C(=N/N=C(\O)[C@H]1COc2ccccc2O1)c1ccccn1 |
T05 native IFP available |
T05 selection_import_t05 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -29.8772 | -1.29721 | 12 | 6 | Pose |
| Z49728506 [H]N(/N=C(\C)c1ccccn1)C(=O)[C@H]1COc2ccccc2O1 |
T04 native IFP available |
T04 selection_import_t04 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -23.4562 | -1.08518 | 10 | 1 | Pose |
| Z49728506 C/C(=N\N=C(/O)[C@@H]1COc2ccccc2O1)c1ccccn1 |
T19 native IFP available |
T19 selection_import_t19 |
0.726 | 1.000 | 0.218 | native_similarity | final_rank_score | -31.4514 | -1.41092 | 17 | 7 | Pose |