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 | T18 |
|---|---|---|---|---|---|
|
KB_chagas_68
[H]N([H])C(=O)c1ccc(C[N@+]([H])(C)[C@@H](c2ccc(F)cc2)c2cccnc2)cc1
|
0.783 | 0.765 | 2 | 0.78 | 0.75 |
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_68 [H]N([H])C(=O)c1ccc(C[N@+]([H])(C)[C@@H](c2ccc(F)cc2)c2cccnc2)cc1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.783 | 1.000 | 0.379 | native_similarity | final_rank_score | -21.5764 | -0.921934 | 17 | 3 | Pose |
| KB_chagas_68 [H]N([H])C(=O)c1ccc(C[N@+]([H])(C)[C@@H](c2ccc(F)cc2)c2cccnc2)cc1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.748 | 1.000 | 0.280 | native_similarity | final_rank_score | -10.5188 | -0.555708 | 10 | 2 | Pose |