2 compounds in matrix
12 best compound-target hits listed
12 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 | T03 | T06 | T07 | T08 | T09 | T11 | T14 | T15 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2022_44 | 0.974 | 0.848 | 10 | 0.85 | 0.84 | 0.80 | 0.97 | 0.90 | 0.93 | 0.78 | 0.77 | 0.73 | 0.89 | ||
| OHD_TB2022_44 | 0.913 | 0.815 | 2 | 0.91 | 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_TB2022_44 | T06 native IFP available |
T06 selection_import_t06 |
0.974 | 1.000 | 0.925 | native_similarity | final_rank_score | -25.2304 | -1.30567 | 21 | 6 | Pose |
| OHD_TB2022_44 | T08 native IFP available |
T08 selection_import_t08 |
0.926 | 1.000 | 0.788 | native_similarity | final_rank_score | -36.1308 | -1.75118 | 18 | 6 | Pose |
| OHD_TB2022_44 | T09 native IFP available |
T09 selection_import_t09 |
0.913 | 1.000 | 0.752 | native_similarity | final_rank_score | -27.9192 | -1.24611 | 18 | 10 | Pose |
| OHD_TB2022_44 | T07 native IFP available |
T07 selection_import_t07 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -35.9228 | -1.73014 | 16 | 6 | Pose |
| OHD_TB2022_44 | T20 native IFP available |
T20 selection_import_t20 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -16.5183 | -0.9275 | 12 | 6 | Pose |
| OHD_TB2022_44 | T01 native IFP available |
T01 selection_import_t01 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -27.98 | -1.2573 | 15 | 5 | Pose |
| OHD_TB2022_44 | T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -26.67 | -1.24712 | 19 | 7 | Pose |
| OHD_TB2022_44 | T03 native IFP available |
T03 selection_import_t03 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -27.1953 | -1.24509 | 16 | 5 | Pose |
| OHD_TB2022_44 | T14 native IFP available |
T14 selection_import_t14 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -21.9615 | -1.03619 | 15 | 5 | Pose |
| OHD_TB2022_44 | T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -20.5867 | -1.10131 | 15 | 5 | Pose |
| OHD_TB2022_44 | T18 native IFP available |
T18 selection_import_t18 |
0.735 | 1.000 | 0.243 | native_similarity | final_rank_score | -22.2505 | -1.01983 | 16 | 8 | Pose |
| OHD_TB2022_44 | T11 native IFP available |
T11 selection_import_t11 |
0.717 | 1.000 | 0.192 | native_similarity | final_rank_score | -24.5706 | -1.28239 | 14 | 8 | Pose |