2 compounds in matrix
8 best compound-target hits listed
8 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 | T06 | T07 | T08 | T09 | T14 | T15 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2022_42 | 0.974 | 0.876 | 7 | 0.83 | 0.83 | 0.97 | 0.90 | 0.91 | 0.92 | 0.76 | |
| OHD_TB2022_42 | 0.797 | 0.797 | 1 | 0.80 |
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_TB2022_42 | T06 native IFP available |
T06 selection_import_t06 |
0.974 | 1.000 | 0.925 | native_similarity | final_rank_score | -24.555 | -1.22995 | 21 | 6 | Pose |
| OHD_TB2022_42 | T09 native IFP available |
T09 selection_import_t09 |
0.925 | 1.000 | 0.784 | native_similarity | final_rank_score | -25.2812 | -1.22498 | 19 | 10 | Pose |
| OHD_TB2022_42 | T08 native IFP available |
T08 selection_import_t08 |
0.913 | 1.000 | 0.753 | native_similarity | final_rank_score | -33.8305 | -1.61796 | 17 | 6 | Pose |
| OHD_TB2022_42 | T07 native IFP available |
T07 selection_import_t07 |
0.896 | 1.000 | 0.703 | native_similarity | final_rank_score | -35.6949 | -1.68727 | 17 | 6 | Pose |
| OHD_TB2022_42 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -25.4329 | -1.1709 | 18 | 7 | Pose |
| OHD_TB2022_42 | T01 native IFP available |
T01 selection_import_t01 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -21.9901 | -1.19069 | 19 | 8 | Pose |
| OHD_TB2022_42 | T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -23.3497 | -1.04166 | 12 | 6 | Pose |
| OHD_TB2022_42 | T15 native IFP available |
T15 selection_import_t15 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -19.9306 | -1.09079 | 13 | 5 | Pose |