2 compounds in matrix
12 best compound-target hits listed
12 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 | T01 | T02 | T03 | T04 | T05 | T06 | T07 | T08 | T09 | T15 | T17 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_133 | 0.956 | 0.875 | 10 | 0.88 | 0.86 | 0.92 | 0.90 | 0.96 | 0.90 | 0.92 | 0.79 | 0.85 | 0.79 | ||
| OHD_Leishmania_133 | 0.922 | 0.853 | 2 | 0.92 | 0.78 |
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_133 | T06 native IFP available |
T06 selection_import_t06 |
0.956 | 1.000 | 0.875 | native_similarity | final_rank_score | -26.3168 | -0.855 | 23 | 8 | Pose |
| OHD_Leishmania_133 | T05 native IFP available |
T05 selection_import_t05 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -29.6374 | -0.886792 | 18 | 9 | Pose |
| OHD_Leishmania_133 | T03 native IFP available |
T03 selection_import_t03 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -37.2759 | -0.991486 | 23 | 15 | Pose |
| OHD_Leishmania_133 | T08 native IFP available |
T08 selection_import_t08 |
0.916 | 1.000 | 0.759 | native_similarity | final_rank_score | -40.6803 | -1.11879 | 21 | 12 | Pose |
| OHD_Leishmania_133 | T04 native IFP available |
T04 selection_import_t04 |
0.897 | 1.000 | 0.705 | native_similarity | final_rank_score | -29.8169 | -0.859726 | 14 | 8 | Pose |
| OHD_Leishmania_133 | T07 native IFP available |
T07 selection_import_t07 |
0.897 | 1.000 | 0.705 | native_similarity | final_rank_score | -44.2495 | -1.1447 | 18 | 10 | Pose |
| OHD_Leishmania_133 | T01 native IFP available |
T01 selection_import_t01 |
0.876 | 1.000 | 0.646 | native_similarity | final_rank_score | -28.9035 | -0.742975 | 20 | 8 | Pose |
| OHD_Leishmania_133 | T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -24.0508 | -0.731382 | 20 | 5 | Pose |
| OHD_Leishmania_133 | T15 native IFP available |
T15 selection_import_t15 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -23.7798 | -0.668992 | 19 | 9 | Pose |
| OHD_Leishmania_133 | T09 native IFP available |
T09 selection_import_t09 |
0.791 | 1.000 | 0.403 | native_similarity | final_rank_score | -28.4943 | -0.747145 | 14 | 8 | Pose |
| OHD_Leishmania_133 | T20 native IFP available |
T20 selection_import_t20 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -22.6096 | -0.589367 | 12 | 8 | Pose |
| OHD_Leishmania_133 | T17 native IFP available |
T17 selection_import_t17 |
0.784 | 1.000 | 0.382 | native_similarity | final_rank_score | -27.2318 | -0.651237 | 20 | 10 | Pose |