9 compounds in matrix
12 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 | T05 | T08 | T12 | T19 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2023_21 | 0.869 | 0.869 | 1 | 0.87 | ||||||||
| OHD_TB2023_28 | 0.867 | 0.867 | 1 | 0.87 | ||||||||
| OHD_TB2023_27 | 0.854 | 0.854 | 1 | 0.85 | ||||||||
| OHD_TB2023_23 | 0.850 | 0.850 | 1 | 0.85 | ||||||||
| OHD_TB2023_25 | 0.840 | 0.840 | 1 | 0.84 | ||||||||
| OHD_Leishmania_257 | 0.816 | 0.800 | 2 | 0.82 | 0.78 | |||||||
| OHD_TB2023_22 | 0.807 | 0.807 | 1 | 0.81 | ||||||||
| OHD_TB2023_24 | 0.793 | 0.768 | 3 | 0.78 | 0.79 | 0.73 | ||||||
| OHD_TB2023_2 | 0.723 | 0.723 | 1 | 0.72 |
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_21 | T05 native IFP available |
T05 selection_import_t05 |
0.869 | 1.000 | 0.624 | native_similarity | final_rank_score | -31.6114 | -1.48557 | 14 | 6 | Pose |
| OHD_TB2023_28 | T20 native IFP available |
T20 selection_import_t20 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -20.7694 | -0.712705 | 12 | 6 | Pose |
| OHD_TB2023_27 | T12 native IFP available |
T12 selection_import_t12 |
0.854 | 1.000 | 0.584 | native_similarity | final_rank_score | -23.0906 | -0.724617 | 19 | 16 | Pose |
| OHD_TB2023_23 | T05 native IFP available |
T05 selection_import_t05 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -31.5452 | -1.40993 | 14 | 6 | Pose |
| OHD_TB2023_25 | T01 native IFP available |
T01 selection_import_t01 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -23.0165 | -0.868004 | 18 | 4 | Pose |
| OHD_Leishmania_257 | T08 native IFP available |
T08 selection_import_t08 |
0.816 | 1.000 | 0.473 | native_similarity | final_rank_score | -29.6235 | -1.09881 | 19 | 3 | Pose |
| OHD_TB2023_22 | T04 native IFP available |
T04 selection_import_t04 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -22.2852 | -1.27851 | 10 | 2 | Pose |
| OHD_TB2023_24 | T02 native IFP available |
T02 selection_import_t02 |
0.793 | 1.000 | 0.407 | native_similarity | final_rank_score | -24.2563 | -0.7483 | 20 | 7 | Pose |
| OHD_Leishmania_257 | T22 native IFP available |
T22 selection_import_t22 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -34.4385 | -1.13882 | 19 | 10 | Pose |
| OHD_TB2023_24 | T01 native IFP available |
T01 selection_import_t01 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -26.2569 | -0.854366 | 20 | 7 | Pose |
| OHD_TB2023_24 | T19 native IFP available |
T19 selection_import_t19 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -22.4966 | -0.926659 | 23 | 6 | Pose |
| OHD_TB2023_2 | T19 native IFP available |
T19 selection_import_t19 |
0.723 | 1.000 | 0.208 | native_similarity | final_rank_score | -35.3727 | -1.15209 | 23 | 4 | Pose |