1 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 | T04 | T05 | T06 | T07 | T19 |
|---|---|---|---|---|---|---|---|---|---|
|
Z56948577
O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc2ccccc2c1
|
0.848 | 0.813 | 6 | 0.85 | 0.83 | 0.84 | 0.81 | 0.83 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56948577 O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc2ccccc2c1 |
T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -24.8408 | -1.02345 | 17 | 0 | Pose |
| Z56948577 O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc2ccccc2c1 |
T05 native IFP available |
T05 selection_import_t05 |
0.836 | 1.000 | 0.530 | native_similarity | final_rank_score | -26.402 | -1.14268 | 15 | 3 | Pose |
| Z56948577 O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc2ccccc2c1 |
T07 native IFP available |
T07 selection_import_t07 |
0.831 | 1.000 | 0.516 | native_similarity | final_rank_score | -29.4056 | -1.21266 | 14 | 1 | Pose |
| Z56948577 O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc2ccccc2c1 |
T04 native IFP available |
T04 selection_import_t04 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -28.5191 | -1.15616 | 12 | 2 | Pose |
| Z56948577 O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc2ccccc2c1 |
T06 native IFP available |
T06 selection_import_t06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -20.8134 | -0.945221 | 16 | 0 | Pose |
| Z56948577 O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc2ccccc2c1 |
T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.236 | native_similarity | final_rank_score | -29.0383 | -1.26417 | 20 | 8 | Pose |