2 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 | T03 | T05 | T08 | T09 | T13 | T14 | T15 | T17 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2020_45 | 0.852 | 0.812 | 7 | 0.76 | 0.81 | 0.85 | 0.85 | 0.84 | 0.79 | 0.78 | |||
| OHD_TB2020_45 | 0.834 | 0.820 | 3 | 0.83 | 0.83 | 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_TB2020_45 | T08 native IFP available |
T08 selection_import_t08 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -29.7056 | -0.839996 | 16 | 4 | Pose |
| OHD_TB2020_45 | T05 native IFP available |
T05 selection_import_t05 |
0.850 | 1.000 | 0.572 | native_similarity | final_rank_score | -34.3984 | -0.925226 | 18 | 5 | Pose |
| OHD_TB2020_45 | T09 native IFP available |
T09 selection_import_t09 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -26.9037 | -0.778366 | 21 | 3 | Pose |
| OHD_TB2020_45 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -22.8732 | -0.829407 | 20 | 4 | Pose |
| OHD_TB2020_45 | T13 native IFP available |
T13 selection_import_t13 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -23.6412 | -0.727084 | 18 | 8 | Pose |
| OHD_TB2020_45 | T03 native IFP available |
T03 selection_import_t03 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -25.6125 | -0.772335 | 18 | 4 | Pose |
| OHD_TB2020_45 | T17 native IFP available |
T17 selection_import_t17 |
0.796 | 1.000 | 0.417 | native_similarity | final_rank_score | -23.0479 | -0.618878 | 22 | 3 | Pose |
| OHD_TB2020_45 | T14 native IFP available |
T14 selection_import_t14 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -22.0578 | -0.639221 | 13 | 8 | Pose |
| OHD_TB2020_45 | T15 native IFP available |
T15 selection_import_t15 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -20.7382 | -0.70794 | 18 | 3 | Pose |
| OHD_TB2020_45 | T01 native IFP available |
T01 selection_import_t01 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -21.7574 | -0.720958 | 16 | 6 | Pose |