8 compounds in matrix
13 best compound-target hits listed
10 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 | T02 | T03 | T05 | T09 | T11 | T15 | T16 | T18 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2020_54 | 0.922 | 0.883 | 2 | 0.84 | 0.92 | ||||||||
| OHD_TB2020_55 | 0.917 | 0.868 | 2 | 0.82 | 0.92 | ||||||||
| OHD_TB2020_53 | 0.895 | 0.895 | 1 | 0.89 | |||||||||
| OHD_TB2020_5 | 0.859 | 0.813 | 3 | 0.86 | 0.78 | 0.80 | |||||||
| OHD_TB2020_58 | 0.841 | 0.841 | 1 | 0.84 | |||||||||
| OHD_TB2020_55 | 0.828 | 0.820 | 2 | 0.83 | 0.81 | ||||||||
| OHD_TB2020_5 | 0.812 | 0.812 | 1 | 0.81 | |||||||||
| OHD_TB2020_54 | 0.729 | 0.729 | 1 | 0.73 |
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_54 | T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -17.5585 | -0.470706 | 12 | 6 | Pose |
| OHD_TB2020_55 | T20 native IFP available |
T20 selection_import_t20 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -21.7982 | -0.608771 | 13 | 6 | Pose |
| OHD_TB2020_53 | T21 native IFP available |
T21 selection_import_t21 |
0.895 | 1.000 | 0.699 | native_similarity | final_rank_score | -26.5092 | -0.642746 | 19 | 8 | Pose |
| OHD_TB2020_5 | T03 native IFP available |
T03 selection_import_t03 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -18.308 | -0.608072 | 20 | 2 | Pose |
| OHD_TB2020_54 | T11 native IFP available |
T11 selection_import_t11 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -15.2844 | -0.656835 | 22 | 5 | Pose |
| OHD_TB2020_58 | T05 native IFP available |
T05 selection_import_t05 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -27.8997 | -1.3267 | 12 | 5 | Pose |
| OHD_TB2020_55 | T03 native IFP available |
T03 selection_import_t03 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -25.8626 | -0.804901 | 20 | 6 | Pose |
| OHD_TB2020_55 | T15 native IFP available |
T15 selection_import_t15 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -22.6771 | -0.74476 | 17 | 6 | Pose |
| OHD_TB2020_55 | T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -16.1228 | -0.60285 | 14 | 7 | Pose |
| OHD_TB2020_5 | T02 native IFP available |
T02 selection_import_t02 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -21.3249 | -0.603154 | 18 | 3 | Pose |
| OHD_TB2020_5 | T20 native IFP available |
T20 selection_import_t20 |
0.800 | 1.000 | 0.427 | native_similarity | final_rank_score | -15.6028 | -0.429663 | 16 | 3 | Pose |
| OHD_TB2020_5 | T16 native IFP available |
T16 selection_import_t16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -20.5496 | -0.516596 | 15 | 3 | Pose |
| OHD_TB2020_54 | T09 native IFP available |
T09 selection_import_t09 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -22.5297 | -0.615856 | 16 | 4 | Pose |