2 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 | T05 | T08 | T09 | T20 |
|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_36 | 0.919 | 0.874 | 3 | 0.82 | 0.88 | 0.92 | |||
| OHD_Leishmania_376 | 0.900 | 0.854 | 3 | 0.90 | 0.79 | 0.87 |
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_36 | T08 native IFP available |
T08 selection_import_t08 |
0.919 | 1.000 | 0.769 | native_similarity | final_rank_score | -35.1131 | -1.31932 | 16 | 6 | Pose |
| OHD_Leishmania_376 | T05 native IFP available |
T05 selection_import_t05 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -28.8385 | -1.14676 | 19 | 7 | Pose |
| KB_Leish_36 | T03 native IFP available |
T03 selection_import_t03 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -31.8661 | -1.105 | 17 | 7 | Pose |
| OHD_Leishmania_376 | T20 native IFP available |
T20 selection_import_t20 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -21.6887 | -0.806911 | 10 | 5 | Pose |
| KB_Leish_36 | T02 native IFP available |
T02 selection_import_t02 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -25.2336 | -0.985528 | 15 | 4 | Pose |
| OHD_Leishmania_376 | T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -31.0336 | -1.0648 | 17 | 6 | Pose |