2 compounds in matrix
14 best compound-target hits listed
14 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 | T07 | T08 | T09 | T10 | T12 | T13 | T15 | T16 | T17 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_18 | 0.942 | 0.874 | 2 | 0.81 | 0.94 | ||||||||||||
| OHD_MAC_18 | 0.932 | 0.848 | 12 | 0.85 | 0.78 | 0.86 | 0.81 | 0.80 | 0.93 | 0.86 | 0.79 | 0.80 | 0.93 | 0.93 | 0.83 |
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_MAC_18 | T10 native IFP available |
T10 selection_import_t10 |
0.942 | 1.000 | 0.833 | native_similarity | final_rank_score | -19.8577 | -0.812427 | 21 | 13 | Pose |
| OHD_MAC_18 | T12 native IFP available |
T12 selection_import_t12 |
0.932 | 1.000 | 0.805 | native_similarity | final_rank_score | -27.6251 | -1.05191 | 17 | 16 | Pose |
| OHD_MAC_18 | T21 native IFP available |
T21 selection_import_t21 |
0.928 | 1.000 | 0.795 | native_similarity | final_rank_score | -21.2656 | -0.778227 | 18 | 14 | Pose |
| OHD_MAC_18 | T17 native IFP available |
T17 selection_import_t17 |
0.928 | 1.000 | 0.795 | native_similarity | final_rank_score | -25.2088 | -0.81227 | 19 | 10 | Pose |
| OHD_MAC_18 | T07 native IFP available |
T07 selection_import_t07 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -27.2269 | -0.945078 | 17 | 14 | Pose |
| OHD_MAC_18 | T13 native IFP available |
T13 selection_import_t13 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -22.0607 | -0.904558 | 28 | 16 | Pose |
| OHD_MAC_18 | T01 native IFP available |
T01 selection_import_t01 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -20.3366 | -0.880938 | 18 | 8 | Pose |
| OHD_MAC_18 | T22 native IFP available |
T22 selection_import_t22 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -24.8768 | -0.931528 | 18 | 13 | Pose |
| OHD_MAC_18 | T08 native IFP available |
T08 selection_import_t08 |
0.814 | 1.000 | 0.469 | native_similarity | final_rank_score | -19.9514 | -1.0213 | 17 | 8 | Pose |
| OHD_MAC_18 | T02 native IFP available |
T02 selection_import_t02 |
0.806 | 1.000 | 0.446 | native_similarity | final_rank_score | -23.2574 | -0.852377 | 18 | 6 | Pose |
| OHD_MAC_18 | T09 native IFP available |
T09 selection_import_t09 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -17.726 | -0.79463 | 19 | 8 | Pose |
| OHD_MAC_18 | T16 native IFP available |
T16 selection_import_t16 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -25.2954 | -0.76148 | 15 | 5 | Pose |
| OHD_MAC_18 | T15 native IFP available |
T15 selection_import_t15 |
0.794 | 1.000 | 0.413 | native_similarity | final_rank_score | -22.8725 | -0.77068 | 19 | 7 | Pose |
| OHD_MAC_18 | T03 native IFP available |
T03 selection_import_t03 |
0.775 | 1.000 | 0.358 | native_similarity | final_rank_score | -27.9883 | -0.8613 | 17 | 6 | Pose |