2 compounds in matrix
15 best compound-target hits listed
15 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 | T04 | T05 | T06 | T07 | T08 | T09 | T11 | T12 | T15 | T16 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2022_22 | 0.966 | 0.881 | 13 | 0.80 | 0.86 | 0.90 | 0.92 | 0.97 | 0.92 | 0.91 | 0.91 | 0.88 | 0.91 | 0.75 | 0.82 | 0.90 | ||
| OHD_TB2022_22 | 0.824 | 0.808 | 2 | 0.79 | 0.82 |
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_22 | T06 native IFP available |
T06 selection_import_t06 |
0.966 | 1.000 | 0.902 | native_similarity | final_rank_score | -28.6914 | -1.01128 | 21 | 7 | Pose |
| OHD_TB2022_22 | T05 native IFP available |
T05 selection_import_t05 |
0.925 | 1.000 | 0.785 | native_similarity | final_rank_score | -26.5687 | -1.00203 | 14 | 7 | Pose |
| OHD_TB2022_22 | T07 native IFP available |
T07 selection_import_t07 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -33.3386 | -1.27976 | 17 | 10 | Pose |
| OHD_TB2022_22 | T12 native IFP available |
T12 selection_import_t12 |
0.915 | 1.000 | 0.757 | native_similarity | final_rank_score | -27.3911 | -0.912308 | 20 | 12 | Pose |
| OHD_TB2022_22 | T08 native IFP available |
T08 selection_import_t08 |
0.912 | 1.000 | 0.750 | native_similarity | final_rank_score | -32.6251 | -1.22786 | 18 | 8 | Pose |
| OHD_TB2022_22 | T09 native IFP available |
T09 selection_import_t09 |
0.908 | 1.000 | 0.739 | native_similarity | final_rank_score | -26.0653 | -0.904928 | 19 | 11 | Pose |
| OHD_TB2022_22 | T04 native IFP available |
T04 selection_import_t04 |
0.902 | 1.000 | 0.719 | native_similarity | final_rank_score | -35.0453 | -1.19299 | 13 | 6 | Pose |
| OHD_TB2022_22 | T17 native IFP available |
T17 selection_import_t17 |
0.897 | 1.000 | 0.705 | native_similarity | final_rank_score | -21.9531 | -0.781912 | 17 | 8 | Pose |
| OHD_TB2022_22 | T11 native IFP available |
T11 selection_import_t11 |
0.885 | 1.000 | 0.671 | native_similarity | final_rank_score | -19.9507 | -0.859113 | 16 | 4 | Pose |
| OHD_TB2022_22 | T03 native IFP available |
T03 selection_import_t03 |
0.862 | 1.000 | 0.606 | native_similarity | final_rank_score | -27.8464 | -1.01868 | 22 | 8 | Pose |
| OHD_TB2022_22 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -19.4388 | -0.711715 | 16 | 7 | Pose |
| OHD_TB2022_22 | T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -22.1326 | -0.758947 | 16 | 4 | Pose |
| OHD_TB2022_22 | T02 native IFP available |
T02 selection_import_t02 |
0.803 | 1.000 | 0.438 | native_similarity | final_rank_score | -21.868 | -0.834928 | 19 | 8 | Pose |
| OHD_TB2022_22 | T01 native IFP available |
T01 selection_import_t01 |
0.791 | 1.000 | 0.403 | native_similarity | final_rank_score | -25.3325 | -0.877502 | 19 | 9 | Pose |
| OHD_TB2022_22 | T15 native IFP available |
T15 selection_import_t15 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -19.4244 | -0.81352 | 17 | 5 | Pose |