3 compounds in matrix
6 best compound-target hits listed
6 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 | T02 | T03 | T08 | T11 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_38 | 0.929 | 0.886 | 2 | 0.84 | 0.93 | ||||
| KB_Leish_38 | 0.889 | 0.857 | 3 | 0.87 | 0.89 | 0.81 | |||
| KB_Leish_38 | 0.884 | 0.884 | 1 | 0.88 |
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_38 | T20 native IFP available |
T20 selection_import_t20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -20.0808 | -0.586588 | 11 | 3 | Pose |
| KB_Leish_38 | T11 native IFP available |
T11 selection_import_t11 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -26.1661 | -0.848874 | 18 | 6 | Pose |
| KB_Leish_38 | T08 native IFP available |
T08 selection_import_t08 |
0.884 | 1.000 | 0.668 | native_similarity | final_rank_score | -35.1801 | -1.16661 | 16 | 5 | Pose |
| KB_Leish_38 | T03 native IFP available |
T03 selection_import_t03 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -20.8737 | -0.855068 | 18 | 2 | Pose |
| KB_Leish_38 | T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.553 | native_similarity | final_rank_score | -20.7847 | -0.845584 | 17 | 2 | Pose |
| KB_Leish_38 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -15.7459 | -0.658859 | 15 | 6 | Pose |