3 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.
| Compound | Best | Mean | Targets | T02 | T03 | T09 | T16 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|
|
Z57985071
[H]N(C(=O)C[C@@H]1S/C(=N\c2ccccc2)N(CCc2cn([H])c3ccccc23)C1=O)c1ccccc1F
|
0.936 | 0.936 | 1 | 0.94 | |||||
|
Z57985071
[H]N(C(=O)C[C@H]1S/C(=N/c2ccccc2)N(CCc2cn([H])c3ccccc23)C1=O)c1ccccc1F
|
0.854 | 0.812 | 3 | 0.80 | 0.85 | 0.78 | |||
|
Z57985071
[H]N(C(=O)C[C@@H]1S/C(=N/c2ccccc2)N(CCc2cn([H])c3ccccc23)C1=O)c1ccccc1F
|
0.843 | 0.831 | 2 | 0.82 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57985071 [H]N(C(=O)C[C@@H]1S/C(=N\c2ccccc2)N(CCc2cn([H])c3ccccc23)C1=O)c1ccccc1F |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.936 | 1.000 | 0.817 | native_similarity | final_rank_score | -12.7062 | -0.432939 | 10 | 3 | Pose |
| Z57985071 [H]N(C(=O)C[C@H]1S/C(=N/c2ccccc2)N(CCc2cn([H])c3ccccc23)C1=O)c1ccccc1F |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -26.6264 | -0.713732 | 16 | 2 | Pose |
| Z57985071 [H]N(C(=O)C[C@@H]1S/C(=N/c2ccccc2)N(CCc2cn([H])c3ccccc23)C1=O)c1ccccc1F |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -11.8896 | -0.51517 | 15 | 3 | Pose |
| Z57985071 [H]N(C(=O)C[C@@H]1S/C(=N/c2ccccc2)N(CCc2cn([H])c3ccccc23)C1=O)c1ccccc1F |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.820 | 1.000 | 0.486 | native_similarity | final_rank_score | -16.1408 | -0.729107 | 18 | 1 | Pose |
| Z57985071 [H]N(C(=O)C[C@H]1S/C(=N/c2ccccc2)N(CCc2cn([H])c3ccccc23)C1=O)c1ccccc1F |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -22.1906 | -0.658548 | 18 | 0 | Pose |
| Z57985071 [H]N(C(=O)C[C@H]1S/C(=N/c2ccccc2)N(CCc2cn([H])c3ccccc23)C1=O)c1ccccc1F |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -16.2628 | -0.482362 | 11 | 1 | Pose |