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 | T10 | T11 |
|---|---|---|---|---|---|
|
KB_Leish_137
CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccccc3OC)C2)cc1
|
0.923 | 0.871 | 2 | 0.92 | 0.82 |
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_Leish_137 CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccccc3OC)C2)cc1 |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.923 | 1.000 | 0.781 | native_similarity | final_rank_score | -17.4025 | -0.75889 | 15 | 9 | Pose |
| KB_Leish_137 CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccccc3OC)C2)cc1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.818 | 1.000 | 0.480 | native_similarity | final_rank_score | -15.8731 | -0.612731 | 12 | 4 | Pose |