2 compounds in matrix
11 best compound-target hits listed
11 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 | T03 | T04 | T05 | T06 | T07 | T08 | T09 | T11 | T12 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_131 | 0.942 | 0.887 | 8 | 0.90 | 0.93 | 0.91 | 0.93 | 0.94 | 0.79 | 0.79 | 0.90 | |||
| OHD_Leishmania_131 | 0.941 | 0.926 | 3 | 0.93 | 0.94 | 0.91 |
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_131 | T09 native IFP available |
T09 selection_import_t09 |
0.942 | 1.000 | 0.833 | native_similarity | final_rank_score | -31.4427 | -1.00775 | 19 | 10 | Pose |
| OHD_Leishmania_131 | T05 native IFP available |
T05 selection_import_t05 |
0.941 | 1.000 | 0.831 | native_similarity | final_rank_score | -28.8932 | -1.06203 | 15 | 6 | Pose |
| OHD_Leishmania_131 | T04 native IFP available |
T04 selection_import_t04 |
0.930 | 1.000 | 0.801 | native_similarity | final_rank_score | -37.0584 | -1.36906 | 15 | 7 | Pose |
| OHD_Leishmania_131 | T08 native IFP available |
T08 selection_import_t08 |
0.929 | 1.000 | 0.797 | native_similarity | final_rank_score | -40.3971 | -1.31011 | 18 | 8 | Pose |
| OHD_Leishmania_131 | T06 native IFP available |
T06 selection_import_t06 |
0.928 | 1.000 | 0.795 | native_similarity | final_rank_score | -25.7469 | -0.880796 | 20 | 5 | Pose |
| OHD_Leishmania_131 | T07 native IFP available |
T07 selection_import_t07 |
0.912 | 1.000 | 0.750 | native_similarity | final_rank_score | -41.3529 | -1.35308 | 18 | 9 | Pose |
| OHD_Leishmania_131 | T12 native IFP available |
T12 selection_import_t12 |
0.906 | 1.000 | 0.731 | native_similarity | final_rank_score | -27.191 | -0.960206 | 19 | 10 | Pose |
| OHD_Leishmania_131 | T22 native IFP available |
T22 selection_import_t22 |
0.902 | 1.000 | 0.721 | native_similarity | final_rank_score | -21.9762 | -1.07359 | 19 | 9 | Pose |
| OHD_Leishmania_131 | T03 native IFP available |
T03 selection_import_t03 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -29.1576 | -0.951751 | 19 | 9 | Pose |
| OHD_Leishmania_131 | T11 native IFP available |
T11 selection_import_t11 |
0.793 | 1.000 | 0.409 | native_similarity | final_rank_score | -23.4377 | -0.82759 | 22 | 8 | Pose |
| OHD_Leishmania_131 | T20 native IFP available |
T20 selection_import_t20 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -20.8804 | -0.723733 | 12 | 6 | Pose |