2 compounds in matrix
4 best compound-target hits listed
4 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 | T12 | T19 | T20 | T22 |
|---|---|---|---|---|---|---|---|
|
KB_chagas_26
[H]N([C@H]1CC[C@@H](Oc2cc3cnccc3cc2-c2ccsc2)CC1)S(C)(=O)=O
|
0.932 | 0.829 | 2 | 0.93 | 0.73 | ||
|
KB_chagas_26
[H]N([C@H]1CC[C@@H](Oc2cc3c[n+]([H])ccc3cc2-c2ccsc2)CC1)S(C)(=O)=O
|
0.914 | 0.865 | 2 | 0.82 | 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_26 [H]N([C@H]1CC[C@@H](Oc2cc3cnccc3cc2-c2ccsc2)CC1)S(C)(=O)=O |
T12 native IFP available |
T12 selection_import_t12 |
0.932 | 1.000 | 0.807 | native_similarity | final_rank_score | -27.2417 | -1.05988 | 19 | 11 | Pose |
| KB_chagas_26 [H]N([C@H]1CC[C@@H](Oc2cc3c[n+]([H])ccc3cc2-c2ccsc2)CC1)S(C)(=O)=O |
T22 native IFP available |
T22 selection_import_t22 |
0.914 | 1.000 | 0.753 | native_similarity | final_rank_score | -26.5244 | -1.25727 | 20 | 8 | Pose |
| KB_chagas_26 [H]N([C@H]1CC[C@@H](Oc2cc3c[n+]([H])ccc3cc2-c2ccsc2)CC1)S(C)(=O)=O |
T20 native IFP available |
T20 selection_import_t20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -22.7101 | -0.79544 | 12 | 5 | Pose |
| KB_chagas_26 [H]N([C@H]1CC[C@@H](Oc2cc3cnccc3cc2-c2ccsc2)CC1)S(C)(=O)=O |
T19 native IFP available |
T19 selection_import_t19 |
0.725 | 1.000 | 0.215 | native_similarity | final_rank_score | -34.6324 | -1.32575 | 19 | 8 | Pose |