1 compounds in matrix
11 best compound-target hits listed
11 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 | T04 | T05 | T08 | T09 | T10 | T12 | T15 | T16 | T17 | T18 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_72 | 0.953 | 0.830 | 11 | 0.87 | 0.83 | 0.80 | 0.80 | 0.89 | 0.95 | 0.81 | 0.82 | 0.86 | 0.77 | 0.72 |
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_72 | T12 native IFP available |
T12 selection_import_t12 |
0.953 | 1.000 | 0.866 | native_similarity | final_rank_score | -22.4 | -1.03631 | 15 | 10 | Pose |
| OHD_MAC_72 | T10 native IFP available |
T10 selection_import_t10 |
0.885 | 1.000 | 0.673 | native_similarity | final_rank_score | -21.0096 | -0.85659 | 17 | 11 | Pose |
| OHD_MAC_72 | T04 native IFP available |
T04 selection_import_t04 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -23.5297 | -0.850212 | 13 | 6 | Pose |
| OHD_MAC_72 | T17 native IFP available |
T17 selection_import_t17 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -16.2866 | -0.795492 | 17 | 6 | Pose |
| OHD_MAC_72 | T05 native IFP available |
T05 selection_import_t05 |
0.832 | 1.000 | 0.521 | native_similarity | final_rank_score | -26.0216 | -0.956144 | 14 | 9 | Pose |
| OHD_MAC_72 | T16 native IFP available |
T16 selection_import_t16 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -20.7915 | -0.876871 | 15 | 4 | Pose |
| OHD_MAC_72 | T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -18.1081 | -0.805846 | 15 | 3 | Pose |
| OHD_MAC_72 | T09 native IFP available |
T09 selection_import_t09 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -24.896 | -0.980507 | 15 | 6 | Pose |
| OHD_MAC_72 | T08 native IFP available |
T08 selection_import_t08 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -32.2539 | -1.1365 | 15 | 5 | Pose |
| OHD_MAC_72 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -19.917 | -0.766488 | 14 | 11 | Pose |
| OHD_MAC_72 | T19 native IFP available |
T19 selection_import_t19 |
0.724 | 1.000 | 0.211 | native_similarity | final_rank_score | -29.9725 | -1.11678 | 21 | 9 | Pose |