1 compounds in matrix
14 best compound-target hits listed
14 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 | T04 | T05 | T06 | T07 | T10 | T15 | T17 | T18 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2022_32 | 0.947 | 0.874 | 14 | 0.88 | 0.91 | 0.93 | 0.87 | 0.89 | 0.82 | 0.88 | 0.88 | 0.85 | 0.76 | 0.79 | 0.92 | 0.95 | 0.93 |
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_32 | T21 native IFP available |
T21 selection_import_t21 |
0.947 | 1.000 | 0.850 | native_similarity | final_rank_score | -29.8785 | -0.896731 | 16 | 16 | Pose |
| OHD_TB2022_32 | T22 native IFP available |
T22 selection_import_t22 |
0.927 | 1.000 | 0.793 | native_similarity | final_rank_score | -37.9089 | -1.49933 | 21 | 16 | Pose |
| OHD_TB2022_32 | T03 native IFP available |
T03 selection_import_t03 |
0.927 | 1.000 | 0.791 | native_similarity | final_rank_score | -21.714 | -0.958447 | 20 | 10 | Pose |
| OHD_TB2022_32 | T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -22.7032 | -0.739553 | 12 | 10 | Pose |
| OHD_TB2022_32 | T02 native IFP available |
T02 selection_import_t02 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -26.4623 | -0.936258 | 20 | 8 | Pose |
| OHD_TB2022_32 | T05 native IFP available |
T05 selection_import_t05 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -18.6626 | -1.04399 | 15 | 15 | Pose |
| OHD_TB2022_32 | T10 native IFP available |
T10 selection_import_t10 |
0.883 | 1.000 | 0.664 | native_similarity | final_rank_score | -21.1222 | -0.882633 | 14 | 16 | Pose |
| OHD_TB2022_32 | T07 native IFP available |
T07 selection_import_t07 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -23.3015 | -1.23076 | 18 | 11 | Pose |
| OHD_TB2022_32 | T01 native IFP available |
T01 selection_import_t01 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -16.0402 | -0.962735 | 18 | 11 | Pose |
| OHD_TB2022_32 | T04 native IFP available |
T04 selection_import_t04 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -30.9822 | -1.26856 | 12 | 4 | Pose |
| OHD_TB2022_32 | T15 native IFP available |
T15 selection_import_t15 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -14.1763 | -0.999244 | 16 | 16 | Pose |
| OHD_TB2022_32 | T06 native IFP available |
T06 selection_import_t06 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -13.8344 | -1.0428 | 20 | 9 | Pose |
| OHD_TB2022_32 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -7.77728 | -0.754843 | 14 | 11 | Pose |
| OHD_TB2022_32 | T17 native IFP available |
T17 selection_import_t17 |
0.757 | 1.000 | 0.305 | native_similarity | final_rank_score | -29.2316 | -1.01131 | 18 | 16 | Pose |