2 compounds in matrix
10 best compound-target hits listed
10 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 | T12 | T13 | T14 | T16 | T17 | T18 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_26 | 0.892 | 0.829 | 7 | 0.83 | 0.86 | 0.86 | 0.89 | 0.79 | 0.81 | 0.77 | |||
| OHD_MAC_26 | 0.889 | 0.874 | 3 | 0.88 | 0.85 | 0.89 |
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_26 | T13 native IFP available |
T13 selection_import_t13 |
0.892 | 1.000 | 0.691 | native_similarity | final_rank_score | -30.3559 | -0.935175 | 21 | 12 | Pose |
| OHD_MAC_26 | T17 native IFP available |
T17 selection_import_t17 |
0.889 | 1.000 | 0.682 | native_similarity | final_rank_score | -15.4321 | -0.635064 | 20 | 2 | Pose |
| OHD_MAC_26 | T12 native IFP available |
T12 selection_import_t12 |
0.882 | 1.000 | 0.663 | native_similarity | final_rank_score | -16.9373 | -0.763248 | 18 | 8 | Pose |
| OHD_MAC_26 | T03 native IFP available |
T03 selection_import_t03 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -18.2633 | -0.748002 | 19 | 3 | Pose |
| OHD_MAC_26 | T02 native IFP available |
T02 selection_import_t02 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -21.9922 | -0.827759 | 21 | 5 | Pose |
| OHD_MAC_26 | T14 native IFP available |
T14 selection_import_t14 |
0.852 | 1.000 | 0.576 | native_similarity | final_rank_score | -21.8406 | -0.674411 | 20 | 6 | Pose |
| OHD_MAC_26 | T01 native IFP available |
T01 selection_import_t01 |
0.826 | 1.000 | 0.504 | native_similarity | final_rank_score | -26.5652 | -0.79391 | 18 | 6 | Pose |
| OHD_MAC_26 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -21.1595 | -0.639569 | 15 | 4 | Pose |
| OHD_MAC_26 | T16 native IFP available |
T16 selection_import_t16 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -24.0446 | -0.680116 | 19 | 4 | Pose |
| OHD_MAC_26 | T19 native IFP available |
T19 selection_import_t19 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -27.9993 | -0.895305 | 16 | 6 | Pose |