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 | T09 | T14 | T15 | T16 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_34 | 0.908 | 0.855 | 4 | 0.91 | 0.88 | 0.81 | 0.82 | ||||
| OHD_ACDS_34 | 0.872 | 0.815 | 4 | 0.87 | 0.77 | 0.80 | 0.82 |
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_34 | T01 native IFP available |
T01 selection_import_t01 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -24.7443 | -0.939599 | 21 | 3 | Pose |
| OHD_ACDS_34 | T02 native IFP available |
T02 selection_import_t02 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -30.298 | -0.933844 | 19 | 2 | Pose |
| OHD_ACDS_34 | T09 native IFP available |
T09 selection_import_t09 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -26.2442 | -0.934705 | 19 | 2 | Pose |
| OHD_ACDS_34 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.497 | native_similarity | final_rank_score | -17.6101 | -0.695012 | 12 | 3 | Pose |
| OHD_ACDS_34 | T17 native IFP available |
T17 selection_import_t17 |
0.821 | 1.000 | 0.488 | native_similarity | final_rank_score | -21.2495 | -0.737063 | 13 | 4 | Pose |
| OHD_ACDS_34 | T15 native IFP available |
T15 selection_import_t15 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -20.2531 | -0.77114 | 19 | 3 | Pose |
| OHD_ACDS_34 | T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -22.3779 | -0.759462 | 16 | 1 | Pose |
| OHD_ACDS_34 | T14 native IFP available |
T14 selection_import_t14 |
0.772 | 1.000 | 0.347 | native_similarity | final_rank_score | -20.51 | -0.733719 | 11 | 3 | Pose |