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 | T07 |
|---|---|---|---|---|
|
OHD_Babesia_25
[H]N(C)c1nc(N([H])C)c2nc(CN(C)c3ccc(C(=O)N([H])[C@@H](CCC(=O)O)C(=O)OC)cc3)cnc2n1
|
0.880 | 0.880 | 1 | 0.88 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Babesia_25 [H]N(C)c1nc(N([H])C)c2nc(CN(C)c3ccc(C(=O)N([H])[C@@H](CCC(=O)O)C(=O)OC)cc3)cnc2n1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.880 | 1.000 | 0.658 | native_similarity | final_rank_score | -20.6644 | -0.769533 | 20 | 6 | Pose |