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 | T05 | T08 | T09 | T10 | T11 | T12 | T14 | T15 | T16 | T17 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_61 | 0.944 | 0.844 | 8 | 0.83 | 0.86 | 0.86 | 0.76 | 0.94 | 0.90 | 0.80 | 0.80 | ||||||
| OHD_MAC_61 | 0.899 | 0.859 | 6 | 0.88 | 0.90 | 0.83 | 0.89 | 0.78 | 0.87 |
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_61 | T10 native IFP available |
T10 selection_import_t10 |
0.944 | 1.000 | 0.840 | native_similarity | final_rank_score | -19.1252 | -0.738643 | 19 | 12 | Pose |
| OHD_MAC_61 | T12 native IFP available |
T12 selection_import_t12 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -20.1556 | -0.850662 | 18 | 10 | Pose |
| OHD_MAC_61 | T11 native IFP available |
T11 selection_import_t11 |
0.899 | 1.000 | 0.713 | native_similarity | final_rank_score | -14.6877 | -0.702287 | 13 | 9 | Pose |
| OHD_MAC_61 | T17 native IFP available |
T17 selection_import_t17 |
0.889 | 1.000 | 0.682 | native_similarity | final_rank_score | -11.396 | -0.688052 | 20 | 8 | Pose |
| OHD_MAC_61 | T03 native IFP available |
T03 selection_import_t03 |
0.885 | 1.000 | 0.671 | native_similarity | final_rank_score | -18.0267 | -0.78869 | 20 | 8 | Pose |
| OHD_MAC_61 | T21 native IFP available |
T21 selection_import_t21 |
0.873 | 1.000 | 0.636 | native_similarity | final_rank_score | -26.0731 | -0.920885 | 18 | 14 | Pose |
| OHD_MAC_61 | T05 native IFP available |
T05 selection_import_t05 |
0.862 | 1.000 | 0.606 | native_similarity | final_rank_score | -24.6335 | -1.02112 | 20 | 11 | Pose |
| OHD_MAC_61 | T08 native IFP available |
T08 selection_import_t08 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -22.5304 | -1.02712 | 19 | 7 | Pose |
| OHD_MAC_61 | T14 native IFP available |
T14 selection_import_t14 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -23.366 | -0.654564 | 17 | 8 | Pose |
| OHD_MAC_61 | T01 native IFP available |
T01 selection_import_t01 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -21.1023 | -0.852423 | 15 | 6 | Pose |
| OHD_MAC_61 | T16 native IFP available |
T16 selection_import_t16 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -14.205 | -0.700167 | 15 | 3 | Pose |
| OHD_MAC_61 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -16.0435 | -0.685287 | 18 | 8 | Pose |
| OHD_MAC_61 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -2.74681 | -0.60447 | 13 | 7 | Pose |
| OHD_MAC_61 | T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -21.2201 | -0.769525 | 14 | 8 | Pose |