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 | T08 |
|---|---|---|---|---|
|
KB_HAT_53
[H]N(CCC(C)C)C(=O)c1cn([H])c2ccc(S(=O)(=O)N([H])c3cccc(OC)c3)cc2c1=O
|
0.875 | 0.875 | 1 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_53 [H]N(CCC(C)C)C(=O)c1cn([H])c2ccc(S(=O)(=O)N([H])c3cccc(OC)c3)cc2c1=O |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -31.6749 | -1.00777 | 17 | 5 | Pose |