2 compounds in matrix
7 best compound-target hits listed
7 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 | T05 | T06 | T07 | T08 | T09 | T11 |
|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_135 | 0.942 | 0.921 | 5 | 0.92 | 0.94 | 0.94 | 0.94 | 0.86 | ||
| OHD_Leishmania_135 | 0.905 | 0.905 | 2 | 0.90 | 0.90 |
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_135 | T09 native IFP available |
T09 selection_import_t09 |
0.942 | 1.000 | 0.834 | native_similarity | final_rank_score | -29.5766 | -0.794446 | 22 | 6 | Pose |
| OHD_Leishmania_135 | T08 native IFP available |
T08 selection_import_t08 |
0.941 | 1.000 | 0.832 | native_similarity | final_rank_score | -33.7229 | -1.02133 | 19 | 9 | Pose |
| OHD_Leishmania_135 | T07 native IFP available |
T07 selection_import_t07 |
0.936 | 1.000 | 0.818 | native_similarity | final_rank_score | -36.6414 | -1.05255 | 20 | 7 | Pose |
| OHD_Leishmania_135 | T06 native IFP available |
T06 selection_import_t06 |
0.920 | 1.000 | 0.770 | native_similarity | final_rank_score | -16.1542 | -0.713349 | 22 | 6 | Pose |
| OHD_Leishmania_135 | T04 native IFP available |
T04 selection_import_t04 |
0.905 | 1.000 | 0.728 | native_similarity | final_rank_score | -29.0807 | -0.9847 | 16 | 7 | Pose |
| OHD_Leishmania_135 | T05 native IFP available |
T05 selection_import_t05 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -20.3115 | -0.807209 | 18 | 5 | Pose |
| OHD_Leishmania_135 | T11 native IFP available |
T11 selection_import_t11 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -20.1759 | -0.67906 | 21 | 5 | Pose |