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 | T04 | T09 | T12 | T16 |
|---|---|---|---|---|---|---|---|---|---|
|
Z27116094
[H]N(CCN1C(=O)S/C(=C/c2cccnc2)C1=O)C(=O)[C@H]1CC(=O)N(c2cccc(SC)c2)C1
|
0.859 | 0.854 | 2 | 0.86 | 0.85 | ||||
|
Z27116094
[H]N(CCN1C(=O)S/C(=C\c2cccnc2)C1=O)C(=O)[C@@H]1CC(=O)N(c2cccc(SC)c2)C1
|
0.830 | 0.804 | 2 | 0.83 | 0.78 | ||||
|
Z27116094
[H]N(CCN1C(=O)S/C(=C\c2cccnc2)C1=O)C(=O)[C@H]1CC(=O)N(c2cccc(SC)c2)C1
|
0.802 | 0.790 | 2 | 0.80 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z27116094 [H]N(CCN1C(=O)S/C(=C/c2cccnc2)C1=O)C(=O)[C@H]1CC(=O)N(c2cccc(SC)c2)C1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -25.5601 | -0.879258 | 20 | 1 | Pose |
| Z27116094 [H]N(CCN1C(=O)S/C(=C/c2cccnc2)C1=O)C(=O)[C@H]1CC(=O)N(c2cccc(SC)c2)C1 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.849 | 1.000 | 0.568 | native_similarity | final_rank_score | -26.9468 | -0.669663 | 15 | 6 | Pose |
| Z27116094 [H]N(CCN1C(=O)S/C(=C\c2cccnc2)C1=O)C(=O)[C@@H]1CC(=O)N(c2cccc(SC)c2)C1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -29.5722 | -0.757948 | 21 | 1 | Pose |
| Z27116094 [H]N(CCN1C(=O)S/C(=C\c2cccnc2)C1=O)C(=O)[C@H]1CC(=O)N(c2cccc(SC)c2)C1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -25.0882 | -0.716024 | 17 | 2 | Pose |
| Z27116094 [H]N(CCN1C(=O)S/C(=C\c2cccnc2)C1=O)C(=O)[C@H]1CC(=O)N(c2cccc(SC)c2)C1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -24.6649 | -0.607112 | 15 | 3 | Pose |
| Z27116094 [H]N(CCN1C(=O)S/C(=C\c2cccnc2)C1=O)C(=O)[C@@H]1CC(=O)N(c2cccc(SC)c2)C1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.778 | 1.000 | 0.365 | native_similarity | final_rank_score | -22.0526 | -0.571642 | 15 | 1 | Pose |