1 compounds in matrix
9 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 | T13 | T14 | T15 | T17 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TbNat_104 | 0.929 | 0.872 | 9 | 0.93 | 0.93 | 0.89 | 0.80 | 0.89 | 0.82 | 0.79 | 0.89 | 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_TbNat_104 | T01 native IFP available |
T01 selection_import_t01 |
0.929 | 1.000 | 0.797 | native_similarity | final_rank_score | -27.3176 | -0.925891 | 21 | 9 | Pose |
| OHD_TbNat_104 | T02 native IFP available |
T02 selection_import_t02 |
0.929 | 1.000 | 0.797 | native_similarity | final_rank_score | -30.7755 | -0.929678 | 21 | 8 | Pose |
| OHD_TbNat_104 | T20 native IFP available |
T20 selection_import_t20 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -21.6506 | -0.609689 | 10 | 7 | Pose |
| OHD_TbNat_104 | T17 native IFP available |
T17 selection_import_t17 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -20.7829 | -0.820497 | 18 | 8 | Pose |
| OHD_TbNat_104 | T13 native IFP available |
T13 selection_import_t13 |
0.893 | 1.000 | 0.693 | native_similarity | final_rank_score | -18.0731 | -0.936281 | 18 | 14 | Pose |
| OHD_TbNat_104 | T08 native IFP available |
T08 selection_import_t08 |
0.893 | 1.000 | 0.693 | native_similarity | final_rank_score | -25.6202 | -1.02326 | 15 | 10 | Pose |
| OHD_TbNat_104 | T14 native IFP available |
T14 selection_import_t14 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -27.8364 | -0.996734 | 13 | 12 | Pose |
| OHD_TbNat_104 | T09 native IFP available |
T09 selection_import_t09 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -25.2275 | -0.84221 | 15 | 7 | Pose |
| OHD_TbNat_104 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -20.4763 | -0.774342 | 15 | 10 | Pose |