2 compounds in matrix
8 best compound-target hits listed
8 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 | T02 | T03 | T07 | T08 | T14 | T15 | T16 | T17 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2020_48 | 0.914 | 0.841 | 5 | 0.91 | 0.89 | 0.78 | 0.82 | 0.79 | |||
| OHD_TB2020_48 | 0.891 | 0.862 | 3 | 0.89 | 0.86 | 0.83 |
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_48 | T02 native IFP available |
T02 selection_import_t02 |
0.914 | 1.000 | 0.755 | native_similarity | final_rank_score | -22.2374 | -0.578951 | 21 | 9 | Pose |
| OHD_TB2020_48 | T03 native IFP available |
T03 selection_import_t03 |
0.894 | 1.000 | 0.698 | native_similarity | final_rank_score | -22.0415 | -0.63853 | 19 | 6 | Pose |
| OHD_TB2020_48 | T07 native IFP available |
T07 selection_import_t07 |
0.891 | 1.000 | 0.689 | native_similarity | final_rank_score | -25.0881 | -0.696189 | 22 | 8 | Pose |
| OHD_TB2020_48 | T08 native IFP available |
T08 selection_import_t08 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -27.4455 | -0.733475 | 22 | 10 | Pose |
| OHD_TB2020_48 | T16 native IFP available |
T16 selection_import_t16 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -22.6725 | -0.557948 | 17 | 6 | Pose |
| OHD_TB2020_48 | T15 native IFP available |
T15 selection_import_t15 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -27.1569 | -0.660802 | 21 | 4 | Pose |
| OHD_TB2020_48 | T17 native IFP available |
T17 selection_import_t17 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -16.3586 | -0.627435 | 23 | 8 | Pose |
| OHD_TB2020_48 | T14 native IFP available |
T14 selection_import_t14 |
0.781 | 1.000 | 0.373 | native_similarity | final_rank_score | -22.1226 | -0.57743 | 21 | 7 | Pose |