1 compounds in matrix
14 best compound-target hits listed
14 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 | T05 | T09 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_370 | 0.930 | 0.829 | 14 | 0.83 | 0.84 | 0.81 | 0.87 | 0.83 | 0.82 | 0.86 | 0.80 | 0.76 | 0.78 | 0.80 | 0.77 | 0.93 | 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_370 | T20 native IFP available |
T20 selection_import_t20 |
0.930 | 1.000 | 0.800 | native_similarity | final_rank_score | -22.9581 | -0.580358 | 16 | 10 | Pose |
| OHD_Leishmania_370 | T21 native IFP available |
T21 selection_import_t21 |
0.902 | 1.000 | 0.719 | native_similarity | final_rank_score | -28.6314 | -0.672093 | 17 | 10 | Pose |
| OHD_Leishmania_370 | T05 native IFP available |
T05 selection_import_t05 |
0.869 | 1.000 | 0.624 | native_similarity | final_rank_score | -25.5734 | -0.703529 | 14 | 10 | Pose |
| OHD_Leishmania_370 | T13 native IFP available |
T13 selection_import_t13 |
0.856 | 1.000 | 0.590 | native_similarity | final_rank_score | -24.6488 | -0.702536 | 24 | 9 | Pose |
| OHD_Leishmania_370 | T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -27.2607 | -0.689121 | 19 | 6 | Pose |
| OHD_Leishmania_370 | T09 native IFP available |
T09 selection_import_t09 |
0.827 | 1.000 | 0.504 | native_similarity | final_rank_score | -25.5028 | -0.675101 | 19 | 5 | Pose |
| OHD_Leishmania_370 | T01 native IFP available |
T01 selection_import_t01 |
0.826 | 1.000 | 0.504 | native_similarity | final_rank_score | -23.7205 | -0.677449 | 18 | 12 | Pose |
| OHD_Leishmania_370 | T12 native IFP available |
T12 selection_import_t12 |
0.822 | 1.000 | 0.490 | native_similarity | final_rank_score | -23.8891 | -0.699987 | 14 | 11 | Pose |
| OHD_Leishmania_370 | T03 native IFP available |
T03 selection_import_t03 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -23.5725 | -0.664602 | 15 | 6 | Pose |
| OHD_Leishmania_370 | T17 native IFP available |
T17 selection_import_t17 |
0.804 | 1.000 | 0.439 | native_similarity | final_rank_score | -23.742 | -0.630551 | 19 | 8 | Pose |
| OHD_Leishmania_370 | T14 native IFP available |
T14 selection_import_t14 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -27.5249 | -0.789091 | 14 | 9 | Pose |
| OHD_Leishmania_370 | T16 native IFP available |
T16 selection_import_t16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -32.1088 | -0.835688 | 14 | 10 | Pose |
| OHD_Leishmania_370 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -18.5786 | -0.513565 | 14 | 9 | Pose |
| OHD_Leishmania_370 | T15 native IFP available |
T15 selection_import_t15 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -30.8126 | -0.815955 | 13 | 11 | Pose |