9 compounds in matrix
12 best compound-target hits listed
9 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 | T08 | T09 | T10 | T11 | T14 | T19 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TC1_137 | 0.935 | 0.935 | 1 | 0.94 | ||||||||
| OHD_TC1_139 | 0.899 | 0.846 | 2 | 0.90 | 0.79 | |||||||
| OHD_TC1_133 | 0.893 | 0.890 | 2 | 0.89 | 0.89 | |||||||
| OHD_TC1_136 | 0.884 | 0.884 | 1 | 0.88 | ||||||||
| OHD_TC1_133 | 0.883 | 0.860 | 2 | 0.88 | 0.84 | |||||||
| OHD_TC1_137 | 0.872 | 0.872 | 1 | 0.87 | ||||||||
| OHD_TC1_135 | 0.861 | 0.861 | 1 | 0.86 | ||||||||
| OHD_TC1_13 | 0.793 | 0.793 | 1 | 0.79 | ||||||||
| OHD_TC1_13 | 0.735 | 0.735 | 1 | 0.73 |
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_TC1_137 | T21 native IFP available |
T21 selection_import_t21 |
0.935 | 1.000 | 0.815 | native_similarity | final_rank_score | -26.5645 | -0.836297 | 16 | 13 | Pose |
| OHD_TC1_139 | T10 native IFP available |
T10 selection_import_t10 |
0.899 | 1.000 | 0.713 | native_similarity | final_rank_score | -21.2924 | -1.30376 | 14 | 9 | Pose |
| OHD_TC1_133 | T02 native IFP available |
T02 selection_import_t02 |
0.893 | 1.000 | 0.694 | native_similarity | final_rank_score | -24.7997 | -1.03853 | 22 | 1 | Pose |
| OHD_TC1_133 | T01 native IFP available |
T01 selection_import_t01 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -24.3848 | -1.06037 | 20 | 1 | Pose |
| OHD_TC1_136 | T08 native IFP available |
T08 selection_import_t08 |
0.884 | 1.000 | 0.668 | native_similarity | final_rank_score | -32.76 | -1.52386 | 16 | 5 | Pose |
| OHD_TC1_133 | T09 native IFP available |
T09 selection_import_t09 |
0.883 | 1.000 | 0.667 | native_similarity | final_rank_score | -26.6474 | -1.14312 | 20 | 3 | Pose |
| OHD_TC1_137 | T02 native IFP available |
T02 selection_import_t02 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -27.4376 | -0.917359 | 19 | 3 | Pose |
| OHD_TC1_135 | T21 native IFP available |
T21 selection_import_t21 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -23.9167 | -0.949834 | 17 | 4 | Pose |
| OHD_TC1_133 | T11 native IFP available |
T11 selection_import_t11 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -20.5555 | -1.00663 | 20 | 3 | Pose |
| OHD_TC1_13 | T14 native IFP available |
T14 selection_import_t14 |
0.793 | 1.000 | 0.407 | native_similarity | final_rank_score | -21.7599 | -0.811301 | 11 | 3 | Pose |
| OHD_TC1_139 | T21 native IFP available |
T21 selection_import_t21 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -20.829 | -1.17602 | 8 | 10 | Pose |
| OHD_TC1_13 | T19 native IFP available |
T19 selection_import_t19 |
0.735 | 1.000 | 0.243 | native_similarity | final_rank_score | -32.4952 | -1.2608 | 17 | 4 | Pose |