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 | T18 |
|---|---|---|---|---|---|
|
Z19222311
[H]n1cc(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2ccccc21
|
0.869 | 0.837 | 2 | 0.87 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19222311 [H]n1cc(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2ccccc21 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -27.8853 | -0.898731 | 17 | 2 | Pose |
| Z19222311 [H]n1cc(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2ccccc21 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -21.8499 | -0.687014 | 16 | 4 | Pose |