5 compounds in matrix
9 best compound-target hits listed
9 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 | T04 | T10 | T11 | T15 | T16 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2023_3 | 0.946 | 0.875 | 2 | 0.80 | 0.95 | |||||||
| OHD_TB2023_36 | 0.872 | 0.872 | 1 | 0.87 | ||||||||
| OHD_TB2023_32 | 0.862 | 0.862 | 1 | 0.86 | ||||||||
| OHD_TB2023_36 | 0.858 | 0.851 | 2 | 0.84 | 0.86 | |||||||
| OHD_TB2023_3 | 0.831 | 0.810 | 3 | 0.83 | 0.80 | 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_TB2023_3 | T20 native IFP available |
T20 selection_import_t20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -24.9305 | -0.57715 | 13 | 7 | Pose |
| OHD_TB2023_36 | T04 native IFP available |
T04 selection_import_t04 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -19.7687 | -0.649086 | 15 | 7 | Pose |
| OHD_TB2023_32 | T10 native IFP available |
T10 selection_import_t10 |
0.862 | 1.000 | 0.606 | native_similarity | final_rank_score | -19.3562 | -0.867172 | 15 | 16 | Pose |
| OHD_TB2023_36 | T02 native IFP available |
T02 selection_import_t02 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -23.8321 | -0.679238 | 23 | 4 | Pose |
| OHD_TB2023_36 | T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -22.1739 | -0.741565 | 23 | 4 | Pose |
| OHD_TB2023_3 | T11 native IFP available |
T11 selection_import_t11 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -22.9187 | -0.700787 | 17 | 4 | Pose |
| OHD_TB2023_3 | T16 native IFP available |
T16 selection_import_t16 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -25.7194 | -0.719255 | 19 | 4 | Pose |
| OHD_TB2023_3 | T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -26.7147 | -0.612234 | 12 | 7 | Pose |
| OHD_TB2023_3 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -25.8286 | -0.692608 | 18 | 5 | Pose |