1 compounds in matrix
2 best compound-target hits listed
2 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 | T19 |
|---|---|---|---|---|---|
|
Z56948577
O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc2ccccc2c1
|
0.848 | 0.790 | 2 | 0.85 | 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 dockmulti_91311c650f2e_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 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.733 | 1.000 | 0.236 | native_similarity | final_rank_score | -29.0383 | -1.26417 | 20 | 8 | Pose |