7 compounds in matrix
9 best compound-target hits listed
8 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 | T05 | T09 | T11 | T18 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2022_10 | 0.907 | 0.871 | 2 | 0.91 | 0.84 | ||||||
| OHD_TB2022_14 | 0.881 | 0.881 | 1 | 0.88 | |||||||
| OHD_TB2022_12 | 0.856 | 0.806 | 2 | 0.76 | 0.86 | ||||||
| OHD_TB2022_1 | 0.819 | 0.819 | 1 | 0.82 | |||||||
| OHD_TB2022_11 | 0.809 | 0.809 | 1 | 0.81 | |||||||
| OHD_TB2022_11 | 0.809 | 0.809 | 1 | 0.81 | |||||||
| OHD_TB2022_10 | 0.809 | 0.809 | 1 | 0.81 |
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_10 | T11 native IFP available |
T11 selection_import_t11 |
0.907 | 1.000 | 0.734 | native_similarity | final_rank_score | -25.5471 | -0.74586 | 17 | 6 | Pose |
| OHD_TB2022_14 | T22 native IFP available |
T22 selection_import_t22 |
0.881 | 1.000 | 0.660 | native_similarity | final_rank_score | -25.4739 | -0.741709 | 24 | 11 | Pose |
| OHD_TB2022_12 | T22 native IFP available |
T22 selection_import_t22 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -30.9047 | -0.823009 | 26 | 6 | Pose |
| OHD_TB2022_10 | T21 native IFP available |
T21 selection_import_t21 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -24.5295 | -0.748769 | 15 | 6 | Pose |
| OHD_TB2022_1 | T05 native IFP available |
T05 selection_import_t05 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -26.885 | -0.916406 | 13 | 5 | Pose |
| OHD_TB2022_11 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -24.6624 | -0.710656 | 19 | 2 | Pose |
| OHD_TB2022_11 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -21.6229 | -0.701776 | 19 | 2 | Pose |
| OHD_TB2022_10 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -22.8622 | -0.710288 | 15 | 3 | Pose |
| OHD_TB2022_12 | T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -24.725 | -0.653429 | 17 | 3 | Pose |