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 | T14 |
|---|---|---|---|---|---|
|
KB_chagas_182
[H]N(C1CCN(c2ccc(C[N@+]([H])(C)CC)cn2)CC1)S(=O)(=O)c1ccc2c(c1)CCO2
|
0.797 | 0.786 | 2 | 0.80 | 0.77 |
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_182 [H]N(C1CCN(c2ccc(C[N@+]([H])(C)CC)cn2)CC1)S(=O)(=O)c1ccc2c(c1)CCO2 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -22.6545 | -0.749903 | 16 | 1 | Pose |
| KB_chagas_182 [H]N(C1CCN(c2ccc(C[N@+]([H])(C)CC)cn2)CC1)S(=O)(=O)c1ccc2c(c1)CCO2 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -22.5204 | -0.693686 | 17 | 3 | Pose |