2 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 | T02 | T09 | T12 | T18 |
|---|---|---|---|---|---|---|---|
|
Z169788636
[H]N(C(=O)CCc1nc(=O)c2ccccc2n1[H])[C@H]1CCc2ccccc21
|
0.886 | 0.868 | 3 | 0.87 | 0.85 | 0.89 | |
|
Z169788636
[H]N(C(=O)CCc1nc(=O)c2ccccc2n1[H])[C@@H]1CCc2ccccc21
|
0.807 | 0.807 | 1 | 0.81 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z169788636 [H]N(C(=O)CCc1nc(=O)c2ccccc2n1[H])[C@H]1CCc2ccccc21 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -23.4056 | -0.963315 | 17 | 3 | Pose |
| Z169788636 [H]N(C(=O)CCc1nc(=O)c2ccccc2n1[H])[C@H]1CCc2ccccc21 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -22.9897 | -0.947757 | 17 | 2 | Pose |
| Z169788636 [H]N(C(=O)CCc1nc(=O)c2ccccc2n1[H])[C@H]1CCc2ccccc21 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.849 | 1.000 | 0.569 | native_similarity | final_rank_score | -24.6167 | -1.01231 | 17 | 2 | Pose |
| Z169788636 [H]N(C(=O)CCc1nc(=O)c2ccccc2n1[H])[C@@H]1CCc2ccccc21 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -16.1766 | -0.69154 | 11 | 1 | Pose |