2 compounds in matrix
17 best compound-target hits listed
17 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 | T03 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_36 | 0.953 | 0.848 | 3 | 0.95 | 0.82 | 0.77 | ||||||||||||||
| OHD_MAC_36 | 0.918 | 0.844 | 14 | 0.85 | 0.85 | 0.88 | 0.82 | 0.76 | 0.87 | 0.92 | 0.91 | 0.80 | 0.73 | 0.88 | 0.72 | 0.91 | 0.92 |
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_36 | T12 native IFP available |
T12 selection_import_t12 |
0.953 | 1.000 | 0.866 | native_similarity | final_rank_score | -32.77 | -1.23656 | 18 | 13 | Pose |
| OHD_MAC_36 | T22 native IFP available |
T22 selection_import_t22 |
0.918 | 1.000 | 0.765 | native_similarity | final_rank_score | -25.9544 | -1.08757 | 23 | 15 | Pose |
| OHD_MAC_36 | T11 native IFP available |
T11 selection_import_t11 |
0.916 | 1.000 | 0.760 | native_similarity | final_rank_score | -15.7312 | -0.859874 | 21 | 7 | Pose |
| OHD_MAC_36 | T21 native IFP available |
T21 selection_import_t21 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -16.6604 | -0.929405 | 17 | 15 | Pose |
| OHD_MAC_36 | T13 native IFP available |
T13 selection_import_t13 |
0.907 | 1.000 | 0.734 | native_similarity | final_rank_score | -19.6858 | -1.10906 | 21 | 11 | Pose |
| OHD_MAC_36 | T07 native IFP available |
T07 selection_import_t07 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -27.5044 | -1.11057 | 13 | 10 | Pose |
| OHD_MAC_36 | T17 native IFP available |
T17 selection_import_t17 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -16.7738 | -0.865306 | 18 | 8 | Pose |
| OHD_MAC_36 | T10 native IFP available |
T10 selection_import_t10 |
0.869 | 1.000 | 0.624 | native_similarity | final_rank_score | -16.7657 | -0.875177 | 15 | 14 | Pose |
| OHD_MAC_36 | T01 native IFP available |
T01 selection_import_t01 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -26.2353 | -0.944621 | 17 | 6 | Pose |
| OHD_MAC_36 | T03 native IFP available |
T03 selection_import_t03 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -26.9428 | -0.899025 | 19 | 4 | Pose |
| OHD_MAC_36 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -20.7608 | -0.808289 | 16 | 9 | Pose |
| OHD_MAC_36 | T08 native IFP available |
T08 selection_import_t08 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -30.0904 | -1.1538 | 14 | 8 | Pose |
| OHD_MAC_36 | T14 native IFP available |
T14 selection_import_t14 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -14.9944 | -0.910504 | 15 | 8 | Pose |
| OHD_MAC_36 | T20 native IFP available |
T20 selection_import_t20 |
0.766 | 1.000 | 0.330 | native_similarity | final_rank_score | -21.1621 | -0.683519 | 11 | 5 | Pose |
| OHD_MAC_36 | T09 native IFP available |
T09 selection_import_t09 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -20.4956 | -0.969443 | 16 | 4 | Pose |
| OHD_MAC_36 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -23.0145 | -0.850126 | 13 | 5 | Pose |
| OHD_MAC_36 | T19 native IFP available |
T19 selection_import_t19 |
0.724 | 1.000 | 0.213 | native_similarity | final_rank_score | -26.8228 | -1.07508 | 20 | 10 | Pose |