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 | T02 | T05 | T08 | T12 | T13 | T15 | T16 | T17 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TbNat_105 | 0.945 | 0.863 | 10 | 0.86 | 0.90 | 0.89 | 0.88 | 0.91 | 0.92 | 0.78 | 0.74 | 0.80 | 0.94 |
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_105 | T20 native IFP available |
T20 selection_import_t20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -22.1569 | -0.704502 | 9 | 6 | Pose |
| OHD_TbNat_105 | T13 native IFP available |
T13 selection_import_t13 |
0.923 | 1.000 | 0.781 | native_similarity | final_rank_score | -29.5892 | -1.08605 | 18 | 16 | Pose |
| OHD_TbNat_105 | T12 native IFP available |
T12 selection_import_t12 |
0.906 | 1.000 | 0.731 | native_similarity | final_rank_score | -22.8988 | -0.914804 | 19 | 10 | Pose |
| OHD_TbNat_105 | T02 native IFP available |
T02 selection_import_t02 |
0.897 | 1.000 | 0.704 | native_similarity | final_rank_score | -28.2491 | -0.990527 | 18 | 8 | Pose |
| OHD_TbNat_105 | T05 native IFP available |
T05 selection_import_t05 |
0.890 | 1.000 | 0.687 | native_similarity | final_rank_score | -30.4885 | -1.02195 | 17 | 6 | Pose |
| OHD_TbNat_105 | T08 native IFP available |
T08 selection_import_t08 |
0.884 | 1.000 | 0.668 | native_similarity | final_rank_score | -33.1247 | -1.04432 | 16 | 10 | Pose |
| OHD_TbNat_105 | T01 native IFP available |
T01 selection_import_t01 |
0.861 | 1.000 | 0.604 | native_similarity | final_rank_score | -29.9451 | -0.992076 | 18 | 7 | Pose |
| OHD_TbNat_105 | T17 native IFP available |
T17 selection_import_t17 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -29.9449 | -0.937103 | 20 | 8 | Pose |
| OHD_TbNat_105 | T15 native IFP available |
T15 selection_import_t15 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -24.8901 | -0.801214 | 12 | 10 | Pose |
| OHD_TbNat_105 | T16 native IFP available |
T16 selection_import_t16 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -19.1231 | -0.739197 | 15 | 6 | Pose |