2 compounds in matrix
7 best compound-target hits listed
7 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 | T07 | T08 | T09 | T15 | T16 |
|---|---|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_37 | 0.904 | 0.874 | 5 | 0.90 | 0.90 | 0.86 | 0.83 | 0.87 | ||
| OHD_ACDS_37 | 0.786 | 0.782 | 2 | 0.79 | 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_37 | T01 native IFP available |
T01 selection_import_t01 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -25.3861 | -0.920113 | 20 | 2 | Pose |
| OHD_ACDS_37 | T02 native IFP available |
T02 selection_import_t02 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -27.1534 | -0.945008 | 20 | 2 | Pose |
| OHD_ACDS_37 | T09 native IFP available |
T09 selection_import_t09 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -24.9401 | -0.958235 | 19 | 2 | Pose |
| OHD_ACDS_37 | T07 native IFP available |
T07 selection_import_t07 |
0.858 | 1.000 | 0.596 | native_similarity | final_rank_score | -36.1752 | -1.26766 | 17 | 3 | Pose |
| OHD_ACDS_37 | T08 native IFP available |
T08 selection_import_t08 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -32.1048 | -1.16526 | 19 | 3 | Pose |
| OHD_ACDS_37 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -22.6001 | -0.829186 | 16 | 1 | Pose |
| OHD_ACDS_37 | T16 native IFP available |
T16 selection_import_t16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -20.2061 | -0.809077 | 15 | 6 | Pose |