1 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 | T09 | T10 | T12 | T14 | T15 | T17 | T18 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TbNat_2 | 0.920 | 0.836 | 10 | 0.77 | 0.86 | 0.90 | 0.90 | 0.82 | 0.76 | 0.80 | 0.76 | 0.87 | 0.92 |
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_TbNat_2 | T21 native IFP available |
T21 selection_import_t21 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -20.2889 | -1.10798 | 16 | 10 | Pose |
| OHD_TbNat_2 | T12 native IFP available |
T12 selection_import_t12 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -26.1336 | -1.1562 | 17 | 11 | Pose |
| OHD_TbNat_2 | T10 native IFP available |
T10 selection_import_t10 |
0.903 | 1.000 | 0.722 | native_similarity | final_rank_score | -24.5258 | -1.01846 | 15 | 11 | Pose |
| OHD_TbNat_2 | T20 native IFP available |
T20 selection_import_t20 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -17.6426 | -0.753896 | 12 | 7 | Pose |
| OHD_TbNat_2 | T09 native IFP available |
T09 selection_import_t09 |
0.865 | 1.000 | 0.614 | native_similarity | final_rank_score | -21.4621 | -1.0316 | 18 | 9 | Pose |
| OHD_TbNat_2 | T14 native IFP available |
T14 selection_import_t14 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -18.8867 | -1.022 | 13 | 8 | Pose |
| OHD_TbNat_2 | T17 native IFP available |
T17 selection_import_t17 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -20.7683 | -0.970433 | 16 | 6 | Pose |
| OHD_TbNat_2 | T01 native IFP available |
T01 selection_import_t01 |
0.766 | 1.000 | 0.333 | native_similarity | final_rank_score | -22.3114 | -1.01938 | 13 | 6 | Pose |
| OHD_TbNat_2 | T18 native IFP available |
T18 selection_import_t18 |
0.761 | 1.000 | 0.318 | native_similarity | final_rank_score | -15.002 | -0.860099 | 19 | 6 | Pose |
| OHD_TbNat_2 | T15 native IFP available |
T15 selection_import_t15 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -18.7025 | -0.939392 | 14 | 3 | Pose |