1 compounds in matrix
3 best compound-target hits listed
3 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 | T08 | T11 |
|---|---|---|---|---|---|---|
| OHD_Leishmania_454 | 0.840 | 0.808 | 3 | 0.79 | 0.80 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_454 | T11 native IFP available |
T11 selection_import_t11 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -23.4952 | -0.896999 | 19 | 2 | Pose |
| OHD_Leishmania_454 | T08 native IFP available |
T08 selection_import_t08 |
0.796 | 1.000 | 0.417 | native_similarity | final_rank_score | -30.2951 | -1.18929 | 16 | 7 | Pose |
| OHD_Leishmania_454 | T04 native IFP available |
T04 selection_import_t04 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -23.7763 | -0.922612 | 9 | 2 | Pose |