3 compounds in matrix
10 best compound-target hits listed
10 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 | T09 | T11 | T14 | T15 | T16 | T17 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_350 | 0.900 | 0.847 | 5 | 0.90 | 0.90 | 0.84 | 0.80 | 0.80 | |||||
| OHD_Leishmania_350 | 0.875 | 0.832 | 4 | 0.88 | 0.79 | 0.84 | 0.82 | ||||||
| OHD_Leishmania_350 | 0.743 | 0.743 | 1 | 0.74 |
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_350 | T01 native IFP available |
T01 selection_import_t01 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -29.4509 | -1.01555 | 21 | 7 | Pose |
| OHD_Leishmania_350 | T02 native IFP available |
T02 selection_import_t02 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -29.5932 | -1.02046 | 21 | 7 | Pose |
| OHD_Leishmania_350 | T11 native IFP available |
T11 selection_import_t11 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -26.3136 | -0.907364 | 16 | 3 | Pose |
| OHD_Leishmania_350 | T16 native IFP available |
T16 selection_import_t16 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -24.4322 | -0.842488 | 15 | 4 | Pose |
| OHD_Leishmania_350 | T09 native IFP available |
T09 selection_import_t09 |
0.837 | 1.000 | 0.535 | native_similarity | final_rank_score | -26.4046 | -0.910505 | 20 | 1 | Pose |
| OHD_Leishmania_350 | T18 native IFP available |
T18 selection_import_t18 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -24.8239 | -0.855997 | 13 | 1 | Pose |
| OHD_Leishmania_350 | T17 native IFP available |
T17 selection_import_t17 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -25.1507 | -0.867403 | 20 | 7 | Pose |
| OHD_Leishmania_350 | T14 native IFP available |
T14 selection_import_t14 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -21.8669 | -0.754031 | 12 | 5 | Pose |
| OHD_Leishmania_350 | T15 native IFP available |
T15 selection_import_t15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -24.8503 | -0.856906 | 14 | 3 | Pose |
| OHD_Leishmania_350 | T20 native IFP available |
T20 selection_import_t20 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -21.1371 | -0.728893 | 10 | 4 | Pose |