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 | T15 | T20 |
|---|---|---|---|---|---|
|
Z31546662
[H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
|
0.835 | 0.822 | 2 | 0.81 | 0.83 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31546662 [H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -22.422 | -0.527108 | 14 | 3 | Pose |
| Z31546662 [H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -24.8957 | -0.651746 | 15 | 5 | Pose |