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 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T15 | T16 | T17 | T18 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_67 | 0.960 | 0.852 | 8 | 0.86 | 0.84 | 0.84 | 0.96 | 0.90 | 0.82 | 0.77 | 0.83 | ||||||
| OHD_MAC_67 | 0.909 | 0.863 | 6 | 0.90 | 0.91 | 0.85 | 0.80 | 0.82 | 0.91 |
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_67 | T10 native IFP available |
T10 selection_import_t10 |
0.960 | 1.000 | 0.887 | native_similarity | final_rank_score | -19.9813 | -0.853485 | 18 | 11 | Pose |
| OHD_MAC_67 | T11 native IFP available |
T11 selection_import_t11 |
0.909 | 1.000 | 0.739 | native_similarity | final_rank_score | -16.116 | -0.728948 | 14 | 8 | Pose |
| OHD_MAC_67 | T21 native IFP available |
T21 selection_import_t21 |
0.906 | 1.000 | 0.731 | native_similarity | final_rank_score | -20.8628 | -0.825457 | 21 | 12 | Pose |
| OHD_MAC_67 | T12 native IFP available |
T12 selection_import_t12 |
0.896 | 1.000 | 0.704 | native_similarity | final_rank_score | -25.3382 | -1.06742 | 16 | 10 | Pose |
| OHD_MAC_67 | T09 native IFP available |
T09 selection_import_t09 |
0.895 | 1.000 | 0.700 | native_similarity | final_rank_score | -26.0521 | -0.879413 | 18 | 3 | Pose |
| OHD_MAC_67 | T01 native IFP available |
T01 selection_import_t01 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -21.5131 | -0.83621 | 19 | 4 | Pose |
| OHD_MAC_67 | T13 native IFP available |
T13 selection_import_t13 |
0.853 | 1.000 | 0.580 | native_similarity | final_rank_score | -23.1449 | -0.940274 | 24 | 11 | Pose |
| OHD_MAC_67 | T08 native IFP available |
T08 selection_import_t08 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -34.4628 | -1.19748 | 18 | 10 | Pose |
| OHD_MAC_67 | T07 native IFP available |
T07 selection_import_t07 |
0.837 | 1.000 | 0.536 | native_similarity | final_rank_score | -24.1392 | -0.915236 | 17 | 6 | Pose |
| OHD_MAC_67 | T22 native IFP available |
T22 selection_import_t22 |
0.832 | 1.000 | 0.521 | native_similarity | final_rank_score | -27.655 | -0.923897 | 15 | 9 | Pose |
| OHD_MAC_67 | T18 native IFP available |
T18 selection_import_t18 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -21.5369 | -0.694431 | 17 | 4 | Pose |
| OHD_MAC_67 | T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -19.964 | -0.738459 | 16 | 2 | Pose |
| OHD_MAC_67 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -9.36554 | -0.802467 | 18 | 4 | Pose |
| OHD_MAC_67 | T17 native IFP available |
T17 selection_import_t17 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -18.0096 | -0.685336 | 18 | 10 | Pose |