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 | T01 | T11 | T14 | T15 | T16 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2021_64 | 0.872 | 0.814 | 4 | 0.82 | 0.78 | 0.78 | 0.87 | |||
| OHD_TB2021_64 | 0.840 | 0.809 | 3 | 0.78 | 0.81 | 0.84 |
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_TB2021_64 | T17 native IFP available |
T17 selection_import_t17 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -16.9878 | -0.635801 | 20 | 4 | Pose |
| OHD_TB2021_64 | T18 native IFP available |
T18 selection_import_t18 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -22.117 | -0.628681 | 17 | 6 | Pose |
| OHD_TB2021_64 | T11 native IFP available |
T11 selection_import_t11 |
0.821 | 1.000 | 0.490 | native_similarity | final_rank_score | -19.2577 | -0.724946 | 20 | 4 | Pose |
| OHD_TB2021_64 | T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -21.0252 | -0.690102 | 20 | 4 | Pose |
| OHD_TB2021_64 | T16 native IFP available |
T16 selection_import_t16 |
0.784 | 1.000 | 0.382 | native_similarity | final_rank_score | -24.1889 | -0.669791 | 20 | 7 | Pose |
| OHD_TB2021_64 | T14 native IFP available |
T14 selection_import_t14 |
0.779 | 1.000 | 0.369 | native_similarity | final_rank_score | -21.1268 | -0.695575 | 22 | 5 | Pose |
| OHD_TB2021_64 | T01 native IFP available |
T01 selection_import_t01 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -23.7858 | -0.73514 | 16 | 6 | Pose |