1 compounds in matrix
4 best compound-target hits listed
4 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 | T08 | T21 |
|---|---|---|---|---|---|---|---|
| KB_Leish_43 | 0.891 | 0.849 | 4 | 0.79 | 0.89 | 0.83 | 0.89 |
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_43 | T06 native IFP available |
T06 selection_import_t06 |
0.891 | 1.000 | 0.689 | native_similarity | final_rank_score | -24.0974 | -0.886636 | 19 | 2 | Pose |
| KB_Leish_43 | T21 native IFP available |
T21 selection_import_t21 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -22.6605 | -0.876783 | 16 | 8 | Pose |
| KB_Leish_43 | T08 native IFP available |
T08 selection_import_t08 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -29.7802 | -1.14509 | 20 | 3 | Pose |
| KB_Leish_43 | T04 native IFP available |
T04 selection_import_t04 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -24.6089 | -0.892848 | 13 | 6 | Pose |