10 compounds in matrix
21 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 | T11 | T12 | T15 | T16 | T17 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2020_28 | 0.940 | 0.858 | 4 | 0.82 | 0.91 | 0.76 | 0.94 | ||||||||||
| OHD_TB2020_20 | 0.911 | 0.875 | 2 | 0.84 | 0.91 | ||||||||||||
| OHD_TB2020_25 | 0.889 | 0.887 | 2 | 0.89 | 0.89 | ||||||||||||
| OHD_TB2020_21 | 0.889 | 0.881 | 2 | 0.89 | 0.87 | ||||||||||||
| OHD_TB2020_29 | 0.857 | 0.828 | 3 | 0.84 | 0.86 | 0.79 | |||||||||||
| OHD_TB2020_2 | 0.856 | 0.856 | 2 | 0.86 | 0.86 | ||||||||||||
| OHD_TB2020_27 | 0.832 | 0.823 | 3 | 0.82 | 0.83 | 0.81 | |||||||||||
| OHD_TB2020_2 | 0.820 | 0.820 | 1 | 0.82 | |||||||||||||
| OHD_TB2020_22 | 0.820 | 0.820 | 1 | 0.82 | |||||||||||||
| OHD_TB2020_2 | 0.801 | 0.801 | 1 | 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_TB2020_28 | T20 native IFP available |
T20 selection_import_t20 |
0.940 | 1.000 | 0.829 | native_similarity | final_rank_score | -18.0604 | -0.404816 | 14 | 7 | Pose |
| OHD_TB2020_28 | T11 native IFP available |
T11 selection_import_t11 |
0.914 | 1.000 | 0.753 | native_similarity | final_rank_score | -18.1354 | -0.439367 | 19 | 5 | Pose |
| OHD_TB2020_20 | T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -23.5027 | -0.899722 | 18 | 10 | Pose |
| OHD_TB2020_25 | T06 native IFP available |
T06 selection_import_t06 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -15.7807 | -1.13157 | 16 | 2 | Pose |
| OHD_TB2020_21 | T04 native IFP available |
T04 selection_import_t04 |
0.889 | 1.000 | 0.682 | native_similarity | final_rank_score | -26.2864 | -1.76127 | 12 | 6 | Pose |
| OHD_TB2020_25 | T07 native IFP available |
T07 selection_import_t07 |
0.885 | 1.000 | 0.673 | native_similarity | final_rank_score | -26.807 | -1.55004 | 15 | 3 | Pose |
| OHD_TB2020_21 | T05 native IFP available |
T05 selection_import_t05 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -26.3731 | -1.75518 | 13 | 7 | Pose |
| OHD_TB2020_29 | T03 native IFP available |
T03 selection_import_t03 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -22.9259 | -0.524383 | 18 | 5 | Pose |
| OHD_TB2020_2 | T02 native IFP available |
T02 selection_import_t02 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -23.6293 | -0.543419 | 22 | 2 | Pose |
| OHD_TB2020_2 | T01 native IFP available |
T01 selection_import_t01 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -16.4984 | -0.567782 | 20 | 4 | Pose |
| OHD_TB2020_29 | T01 native IFP available |
T01 selection_import_t01 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -24.5294 | -0.521754 | 20 | 3 | Pose |
| OHD_TB2020_20 | T07 native IFP available |
T07 selection_import_t07 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -26.4155 | -1.01825 | 16 | 5 | Pose |
| OHD_TB2020_27 | T16 native IFP available |
T16 selection_import_t16 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -21.6119 | -0.5059 | 17 | 6 | Pose |
| OHD_TB2020_27 | T03 native IFP available |
T03 selection_import_t03 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -16.7478 | -0.533989 | 19 | 3 | Pose |
| OHD_TB2020_2 | T03 native IFP available |
T03 selection_import_t03 |
0.820 | 1.000 | 0.486 | native_similarity | final_rank_score | -31.5334 | -0.627031 | 22 | 2 | Pose |
| OHD_TB2020_22 | T15 native IFP available |
T15 selection_import_t15 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -20.5252 | -0.431902 | 17 | 1 | Pose |
| OHD_TB2020_28 | T03 native IFP available |
T03 selection_import_t03 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -16.948 | -0.505874 | 17 | 5 | Pose |
| OHD_TB2020_27 | T17 native IFP available |
T17 selection_import_t17 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -19.6831 | -0.464314 | 22 | 3 | Pose |
| OHD_TB2020_2 | T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -19.1028 | -0.44477 | 12 | 2 | Pose |
| OHD_TB2020_29 | T17 native IFP available |
T17 selection_import_t17 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -8.29736 | -0.438163 | 27 | 7 | Pose |
| OHD_TB2020_28 | T17 native IFP available |
T17 selection_import_t17 |
0.763 | 1.000 | 0.323 | native_similarity | final_rank_score | -19.2807 | -0.411645 | 22 | 3 | Pose |