1 compounds in matrix
1 best compound-target hits listed
1 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 | T04 |
|---|---|---|---|---|
|
Z32301499
[H]N(C(=O)c1ccc(F)cc1)c1cc(S(=O)(=O)N([H])c2ccc(Cl)cc2)ccc1N1CCCCC1
|
0.813 | 0.813 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z32301499 [H]N(C(=O)c1ccc(F)cc1)c1cc(S(=O)(=O)N([H])c2ccc(Cl)cc2)ccc1N1CCCCC1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -19.0182 | -0.617726 | 14 | 0 | Pose |