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 | T03 | T20 |
|---|---|---|---|---|---|
|
KB_chagas_72
[H]O[C@H]1CC[C@H](N([H])c2nccc(-c3sc(C4CCOCC4)nc3-c3ccc(F)c(F)c3)n2)CC1
|
0.918 | 0.915 | 2 | 0.92 | 0.91 |
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_chagas_72 [H]O[C@H]1CC[C@H](N([H])c2nccc(-c3sc(C4CCOCC4)nc3-c3ccc(F)c(F)c3)n2)CC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.918 | 1.000 | 0.767 | native_similarity | final_rank_score | -26.3943 | -0.779317 | 20 | 3 | Pose |
| KB_chagas_72 [H]O[C@H]1CC[C@H](N([H])c2nccc(-c3sc(C4CCOCC4)nc3-c3ccc(F)c(F)c3)n2)CC1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.912 | 1.000 | 0.749 | native_similarity | final_rank_score | -21.2697 | -0.584574 | 14 | 3 | Pose |