2 compounds in matrix
8 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 | T03 | T13 | T14 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_35 | 0.918 | 0.835 | 5 | 0.90 | 0.92 | 0.83 | 0.74 | 0.79 | |||
| OHD_ACDS_35 | 0.918 | 0.852 | 3 | 0.92 | 0.87 | 0.77 |
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_35 | T03 native IFP available |
T03 selection_import_t03 |
0.918 | 1.000 | 0.767 | native_similarity | final_rank_score | -18.0703 | -0.813316 | 20 | 3 | Pose |
| OHD_ACDS_35 | T02 native IFP available |
T02 selection_import_t02 |
0.918 | 1.000 | 0.764 | native_similarity | final_rank_score | -27.3833 | -0.875167 | 19 | 5 | Pose |
| OHD_ACDS_35 | T01 native IFP available |
T01 selection_import_t01 |
0.897 | 1.000 | 0.706 | native_similarity | final_rank_score | -23.5055 | -0.854055 | 20 | 4 | Pose |
| OHD_ACDS_35 | T13 native IFP available |
T13 selection_import_t13 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -26.5988 | -0.839896 | 18 | 3 | Pose |
| OHD_ACDS_35 | T15 native IFP available |
T15 selection_import_t15 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -22.6673 | -0.742418 | 15 | 5 | Pose |
| OHD_ACDS_35 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -16.7356 | -0.638957 | 10 | 3 | Pose |
| OHD_ACDS_35 | T14 native IFP available |
T14 selection_import_t14 |
0.774 | 1.000 | 0.354 | native_similarity | final_rank_score | -19.1165 | -0.702622 | 12 | 6 | Pose |
| OHD_ACDS_35 | T16 native IFP available |
T16 selection_import_t16 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -14.365 | -0.715777 | 15 | 7 | Pose |