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 | T03 | T08 | T09 | T10 | T11 | T12 | T15 | T16 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_29 | 0.953 | 0.858 | 2 | 0.95 | 0.76 | ||||||||||||
| OHD_MAC_29 | 0.917 | 0.832 | 12 | 0.79 | 0.79 | 0.82 | 0.77 | 0.91 | 0.87 | 0.80 | 0.82 | 0.72 | 0.92 | 0.91 | 0.86 |
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_29 | T12 native IFP available |
T12 selection_import_t12 |
0.953 | 1.000 | 0.866 | native_similarity | final_rank_score | -25.3299 | -1.06409 | 18 | 14 | Pose |
| OHD_MAC_29 | T20 native IFP available |
T20 selection_import_t20 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -11.7161 | -0.669263 | 13 | 9 | Pose |
| OHD_MAC_29 | T21 native IFP available |
T21 selection_import_t21 |
0.914 | 1.000 | 0.754 | native_similarity | final_rank_score | -24.7863 | -0.967822 | 17 | 11 | Pose |
| OHD_MAC_29 | T10 native IFP available |
T10 selection_import_t10 |
0.914 | 1.000 | 0.753 | native_similarity | final_rank_score | -20.9345 | -0.876724 | 17 | 16 | Pose |
| OHD_MAC_29 | T11 native IFP available |
T11 selection_import_t11 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -19.2191 | -0.779319 | 20 | 9 | Pose |
| OHD_MAC_29 | T22 native IFP available |
T22 selection_import_t22 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -25.758 | -0.993175 | 25 | 16 | Pose |
| OHD_MAC_29 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -15.6973 | -0.765838 | 16 | 7 | Pose |
| OHD_MAC_29 | T08 native IFP available |
T08 selection_import_t08 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -29.3489 | -1.09103 | 14 | 9 | Pose |
| OHD_MAC_29 | T16 native IFP available |
T16 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -18.0424 | -0.748078 | 14 | 3 | Pose |
| OHD_MAC_29 | T01 native IFP available |
T01 selection_import_t01 |
0.787 | 1.000 | 0.393 | native_similarity | final_rank_score | -27.0132 | -0.970835 | 13 | 8 | Pose |
| OHD_MAC_29 | T03 native IFP available |
T03 selection_import_t03 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -21.9886 | -0.987747 | 18 | 6 | Pose |
| OHD_MAC_29 | T09 native IFP available |
T09 selection_import_t09 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -24.8622 | -0.834962 | 15 | 2 | Pose |
| OHD_MAC_29 | T15 native IFP available |
T15 selection_import_t15 |
0.763 | 1.000 | 0.324 | native_similarity | final_rank_score | -21.2887 | -0.829698 | 18 | 8 | Pose |
| OHD_MAC_29 | T19 native IFP available |
T19 selection_import_t19 |
0.724 | 1.000 | 0.211 | native_similarity | final_rank_score | -28.6066 | -1.06815 | 21 | 10 | Pose |