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 | T11 | T12 | T14 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_126 | 0.941 | 0.885 | 8 | 0.85 | 0.79 | 0.94 | 0.92 | 0.94 | 0.92 | 0.88 | 0.84 | ||||
| OHD_Leishmania_126 | 0.905 | 0.881 | 4 | 0.90 | 0.90 | 0.82 | 0.89 |
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_126 | T05 native IFP available |
T05 selection_import_t05 |
0.941 | 1.000 | 0.831 | native_similarity | final_rank_score | -26.4385 | -0.900904 | 15 | 6 | Pose |
| OHD_Leishmania_126 | T03 native IFP available |
T03 selection_import_t03 |
0.938 | 1.000 | 0.823 | native_similarity | final_rank_score | -25.4636 | -0.852745 | 21 | 9 | Pose |
| OHD_Leishmania_126 | T06 native IFP available |
T06 selection_import_t06 |
0.924 | 1.000 | 0.782 | native_similarity | final_rank_score | -17.4952 | -0.913652 | 21 | 6 | Pose |
| OHD_Leishmania_126 | T04 native IFP available |
T04 selection_import_t04 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -37.0925 | -1.20929 | 16 | 5 | Pose |
| OHD_Leishmania_126 | T08 native IFP available |
T08 selection_import_t08 |
0.905 | 1.000 | 0.728 | native_similarity | final_rank_score | -36.4993 | -1.13513 | 16 | 8 | Pose |
| OHD_Leishmania_126 | T07 native IFP available |
T07 selection_import_t07 |
0.900 | 1.000 | 0.716 | native_similarity | final_rank_score | -37.5088 | -1.2159 | 17 | 10 | Pose |
| OHD_Leishmania_126 | T12 native IFP available |
T12 selection_import_t12 |
0.894 | 1.000 | 0.697 | native_similarity | final_rank_score | -25.5599 | -0.846744 | 20 | 10 | Pose |
| OHD_Leishmania_126 | T09 native IFP available |
T09 selection_import_t09 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -26.2924 | -0.89215 | 20 | 12 | Pose |
| OHD_Leishmania_126 | T01 native IFP available |
T01 selection_import_t01 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -24.7526 | -0.832378 | 21 | 6 | Pose |
| OHD_Leishmania_126 | T14 native IFP available |
T14 selection_import_t14 |
0.836 | 1.000 | 0.531 | native_similarity | final_rank_score | -20.101 | -0.702858 | 19 | 9 | Pose |
| OHD_Leishmania_126 | T11 native IFP available |
T11 selection_import_t11 |
0.824 | 1.000 | 0.497 | native_similarity | final_rank_score | -23.3389 | -0.745698 | 17 | 6 | Pose |
| OHD_Leishmania_126 | T02 native IFP available |
T02 selection_import_t02 |
0.793 | 1.000 | 0.409 | native_similarity | final_rank_score | -27.8055 | -0.870375 | 18 | 8 | Pose |