5 compounds in matrix
6 best compound-target hits listed
6 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 | T05 | T15 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_TbNat_130 | 0.897 | 0.897 | 1 | 0.90 | |||||
| OHD_TbNat_130 | 0.876 | 0.862 | 2 | 0.85 | 0.88 | ||||
| OHD_TbNat_130 | 0.862 | 0.862 | 1 | 0.86 | |||||
| OHD_TbNat_130 | 0.817 | 0.817 | 1 | 0.82 | |||||
| OHD_TbNat_130 | 0.809 | 0.809 | 1 | 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_TbNat_130 | T02 native IFP available |
T02 selection_import_t02 |
0.897 | 1.000 | 0.706 | native_similarity | final_rank_score | -9.64966 | -0.497227 | 20 | 5 | Pose |
| OHD_TbNat_130 | T05 native IFP available |
T05 selection_import_t05 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -23.3043 | -0.547104 | 14 | 11 | Pose |
| OHD_TbNat_130 | T15 native IFP available |
T15 selection_import_t15 |
0.862 | 1.000 | 0.606 | native_similarity | final_rank_score | -14.6138 | -0.484733 | 17 | 13 | Pose |
| OHD_TbNat_130 | T01 native IFP available |
T01 selection_import_t01 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -19.9528 | -0.565921 | 20 | 7 | Pose |
| OHD_TbNat_130 | T20 native IFP available |
T20 selection_import_t20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -13.5314 | -0.42943 | 12 | 5 | Pose |
| OHD_TbNat_130 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -13.2987 | -0.396565 | 15 | 6 | Pose |