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 | T04 | T06 |
|---|---|---|---|---|---|
|
KB_Leish_169
[H]N(Cc1csc(-c2cccs2)n1)C(=O)C[N+]([H])(Cc1ccccn1)Cc1ccccn1
|
0.834 | 0.824 | 2 | 0.81 | 0.83 |
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_169 [H]N(Cc1csc(-c2cccs2)n1)C(=O)C[N+]([H])(Cc1ccccn1)Cc1ccccn1 |
T06 native IFP available |
T06 selection_import_t06 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -15.1247 | -0.804871 | 20 | 1 | Pose |
| KB_Leish_169 [H]N(Cc1csc(-c2cccs2)n1)C(=O)C[N+]([H])(Cc1ccccn1)Cc1ccccn1 |
T04 native IFP available |
T04 selection_import_t04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -22.3738 | -0.89261 | 11 | 1 | Pose |