1 compounds in matrix
3 best compound-target hits listed
3 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 | T02 | T03 | T18 |
|---|---|---|---|---|---|---|
|
KB_chagas_165
[H]N([H])C(=O)c1ccc(-c2cccc(OCC[N@+]3([H])CC[N@+]([H])(C4CCCCC4)CC3)c2)cc1
|
0.906 | 0.838 | 3 | 0.83 | 0.91 | 0.78 |
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_165 [H]N([H])C(=O)c1ccc(-c2cccc(OCC[N@+]3([H])CC[N@+]([H])(C4CCCCC4)CC3)c2)cc1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.906 | 1.000 | 0.731 | native_similarity | final_rank_score | -23.7325 | -0.889122 | 20 | 5 | Pose |
| KB_chagas_165 [H]N([H])C(=O)c1ccc(-c2cccc(OCC[N@+]3([H])CC[N@+]([H])(C4CCCCC4)CC3)c2)cc1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -17.16 | -0.76179 | 19 | 6 | Pose |
| KB_chagas_165 [H]N([H])C(=O)c1ccc(-c2cccc(OCC[N@+]3([H])CC[N@+]([H])(C4CCCCC4)CC3)c2)cc1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -16.286 | -0.624156 | 13 | 2 | Pose |