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 | T01 | T03 | T07 | T11 | T13 | T15 | T16 | T17 | T18 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_477 | 0.871 | 0.823 | 5 | 0.87 | 0.77 | 0.81 | 0.81 | 0.86 | ||||||
| OHD_Leishmania_477 | 0.845 | 0.812 | 6 | 0.82 | 0.85 | 0.80 | 0.77 | 0.82 | 0.81 |
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_477 | T11 native IFP available |
T11 selection_import_t11 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -16.135 | -0.663814 | 17 | 5 | Pose |
| OHD_Leishmania_477 | T21 native IFP available |
T21 selection_import_t21 |
0.855 | 1.000 | 0.587 | native_similarity | final_rank_score | -14.1004 | -0.633908 | 18 | 6 | Pose |
| OHD_Leishmania_477 | T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -19.5307 | -0.710818 | 17 | 2 | Pose |
| OHD_Leishmania_477 | T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -23.8103 | -0.704108 | 19 | 2 | Pose |
| OHD_Leishmania_477 | T16 native IFP available |
T16 selection_import_t16 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -25.1446 | -0.628939 | 19 | 3 | Pose |
| OHD_Leishmania_477 | T17 native IFP available |
T17 selection_import_t17 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -19.2965 | -0.605523 | 22 | 3 | Pose |
| OHD_Leishmania_477 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -17.7445 | -0.53796 | 15 | 5 | Pose |
| OHD_Leishmania_477 | T20 native IFP available |
T20 selection_import_t20 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -17.2062 | -0.622988 | 14 | 5 | Pose |
| OHD_Leishmania_477 | T07 native IFP available |
T07 selection_import_t07 |
0.800 | 1.000 | 0.427 | native_similarity | final_rank_score | -25.2991 | -0.814208 | 20 | 8 | Pose |
| OHD_Leishmania_477 | T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -20.1923 | -0.712507 | 15 | 6 | Pose |
| OHD_Leishmania_477 | T13 native IFP available |
T13 selection_import_t13 |
0.770 | 1.000 | 0.344 | native_similarity | final_rank_score | -23.8624 | -0.725329 | 19 | 12 | Pose |