1 compounds in matrix
5 best compound-target hits listed
5 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 | T01 | T04 | T10 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|
| KB_chagas_114 | 0.914 | 0.810 | 5 | 0.82 | 0.83 | 0.91 | 0.73 | 0.76 |
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_114 | T10 native IFP available |
T10 selection_import_t10 |
0.914 | 1.000 | 0.756 | native_similarity | final_rank_score | -22.1872 | -1.07214 | 18 | 8 | Pose |
| KB_chagas_114 | T04 native IFP available |
T04 selection_import_t04 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -22.8093 | -1.10405 | 12 | 1 | Pose |
| KB_chagas_114 | T01 native IFP available |
T01 selection_import_t01 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -22.959 | -1.04511 | 17 | 2 | Pose |
| KB_chagas_114 | T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -21.5275 | -0.864476 | 11 | 2 | Pose |
| KB_chagas_114 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -20.5783 | -0.945102 | 13 | 5 | Pose |