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 | T02 | T04 | T09 | T13 | T15 |
|---|---|---|---|---|---|---|---|---|
| KB_Leish_31 | 0.853 | 0.814 | 5 | 0.85 | 0.81 | 0.77 | 0.84 | 0.80 |
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_31 | T02 native IFP available |
T02 selection_import_t02 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -23.1152 | -0.794759 | 17 | 3 | Pose |
| KB_Leish_31 | T13 native IFP available |
T13 selection_import_t13 |
0.845 | 1.000 | 0.556 | native_similarity | final_rank_score | -24.5321 | -0.882408 | 19 | 11 | Pose |
| KB_Leish_31 | T04 native IFP available |
T04 selection_import_t04 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -17.641 | -0.755698 | 12 | 1 | Pose |
| KB_Leish_31 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -24.7301 | -0.763793 | 13 | 4 | Pose |
| KB_Leish_31 | T09 native IFP available |
T09 selection_import_t09 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -23.5291 | -0.809113 | 15 | 3 | Pose |