2 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 | T06 | T11 | T12 | T13 | T15 | T16 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2020_17 | 0.914 | 0.863 | 3 | 0.81 | 0.87 | 0.91 | ||||
| OHD_TB2020_17 | 0.907 | 0.834 | 4 | 0.84 | 0.78 | 0.80 | 0.91 |
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_17 | T13 native IFP available |
T13 selection_import_t13 |
0.914 | 1.000 | 0.756 | native_similarity | final_rank_score | -24.8972 | -0.809266 | 23 | 11 | Pose |
| OHD_TB2020_17 | T21 native IFP available |
T21 selection_import_t21 |
0.907 | 1.000 | 0.734 | native_similarity | final_rank_score | -18.8309 | -0.708799 | 19 | 11 | Pose |
| OHD_TB2020_17 | T12 native IFP available |
T12 selection_import_t12 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -28.0582 | -0.781966 | 15 | 12 | Pose |
| OHD_TB2020_17 | T11 native IFP available |
T11 selection_import_t11 |
0.844 | 1.000 | 0.553 | native_similarity | final_rank_score | -22.0769 | -0.750081 | 18 | 4 | Pose |
| OHD_TB2020_17 | T06 native IFP available |
T06 selection_import_t06 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -18.9256 | -0.661547 | 20 | 2 | Pose |
| OHD_TB2020_17 | T16 native IFP available |
T16 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -21.3157 | -0.653428 | 14 | 6 | Pose |
| OHD_TB2020_17 | T15 native IFP available |
T15 selection_import_t15 |
0.783 | 1.000 | 0.379 | native_similarity | final_rank_score | -22.1999 | -0.743576 | 17 | 5 | Pose |