1 compounds in matrix
6 best compound-target hits listed
6 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 | T03 | T05 | T10 | T12 | T13 | T17 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_47 | 0.881 | 0.847 | 6 | 0.83 | 0.85 | 0.88 | 0.85 | 0.88 | 0.78 |
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_ACDS_47 | T10 native IFP available |
T10 selection_import_t10 |
0.881 | 1.000 | 0.660 | native_similarity | final_rank_score | -20.6879 | -0.750838 | 16 | 9 | Pose |
| OHD_ACDS_47 | T13 native IFP available |
T13 selection_import_t13 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -22.353 | -0.846089 | 16 | 8 | Pose |
| OHD_ACDS_47 | T12 native IFP available |
T12 selection_import_t12 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -23.1495 | -0.854641 | 16 | 6 | Pose |
| OHD_ACDS_47 | T05 native IFP available |
T05 selection_import_t05 |
0.854 | 1.000 | 0.584 | native_similarity | final_rank_score | -21.5732 | -0.890521 | 17 | 3 | Pose |
| OHD_ACDS_47 | T03 native IFP available |
T03 selection_import_t03 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -20.6441 | -0.878992 | 19 | 2 | Pose |
| OHD_ACDS_47 | T17 native IFP available |
T17 selection_import_t17 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -16.1497 | -0.678815 | 14 | 3 | Pose |