1 compounds in matrix
7 best compound-target hits listed
7 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 | T03 | T08 | T09 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2019_1 | 0.910 | 0.859 | 7 | 0.86 | 0.85 | 0.83 | 0.85 | 0.87 | 0.91 | 0.85 |
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_TB2019_1 | T20 native IFP available |
T20 selection_import_t20 |
0.910 | 1.000 | 0.743 | native_similarity | final_rank_score | -22.4124 | -0.832971 | 9 | 6 | Pose |
| OHD_TB2019_1 | T09 native IFP available |
T09 selection_import_t09 |
0.869 | 1.000 | 0.626 | native_similarity | final_rank_score | -26.2128 | -0.979011 | 20 | 4 | Pose |
| OHD_TB2019_1 | T01 native IFP available |
T01 selection_import_t01 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -26.334 | -1.02625 | 17 | 6 | Pose |
| OHD_TB2019_1 | T08 native IFP available |
T08 selection_import_t08 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -34.747 | -1.19877 | 16 | 2 | Pose |
| OHD_TB2019_1 | T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -24.2602 | -0.971648 | 20 | 5 | Pose |
| OHD_TB2019_1 | T21 native IFP available |
T21 selection_import_t21 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -24.8711 | -0.893906 | 17 | 12 | Pose |
| OHD_TB2019_1 | T03 native IFP available |
T03 selection_import_t03 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -29.2926 | -1.04603 | 17 | 5 | Pose |