1 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 | T04 | T07 | T08 | T09 | T10 | T12 | T13 | T15 | T17 | T18 | T19 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_41 | 0.928 | 0.833 | 14 | 0.81 | 0.87 | 0.81 | 0.84 | 0.83 | 0.80 | 0.89 | 0.93 | 0.89 | 0.74 | 0.77 | 0.83 | 0.75 | 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_41 | T12 native IFP available |
T12 selection_import_t12 |
0.928 | 1.000 | 0.796 | native_similarity | final_rank_score | -25.0099 | -1.08146 | 18 | 10 | Pose |
| OHD_MAC_41 | T21 native IFP available |
T21 selection_import_t21 |
0.908 | 1.000 | 0.736 | native_similarity | final_rank_score | -22.2533 | -0.887025 | 16 | 14 | Pose |
| OHD_MAC_41 | T10 native IFP available |
T10 selection_import_t10 |
0.890 | 1.000 | 0.686 | native_similarity | final_rank_score | -20.1831 | -0.858106 | 18 | 13 | Pose |
| OHD_MAC_41 | T13 native IFP available |
T13 selection_import_t13 |
0.888 | 1.000 | 0.680 | native_similarity | final_rank_score | -30.4394 | -1.05567 | 22 | 16 | Pose |
| OHD_MAC_41 | T03 native IFP available |
T03 selection_import_t03 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -24.1747 | -0.961525 | 16 | 8 | Pose |
| OHD_MAC_41 | T07 native IFP available |
T07 selection_import_t07 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -17.678 | -1.0168 | 14 | 10 | Pose |
| OHD_MAC_41 | T08 native IFP available |
T08 selection_import_t08 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -31.8256 | -1.1298 | 14 | 8 | Pose |
| OHD_MAC_41 | T18 native IFP available |
T18 selection_import_t18 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -16.7999 | -0.687431 | 15 | 8 | Pose |
| OHD_MAC_41 | T04 native IFP available |
T04 selection_import_t04 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -15.4698 | -0.837563 | 14 | 8 | Pose |
| OHD_MAC_41 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -24.4959 | -0.898265 | 15 | 8 | Pose |
| OHD_MAC_41 | T09 native IFP available |
T09 selection_import_t09 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -24.6894 | -0.936316 | 15 | 6 | Pose |
| OHD_MAC_41 | T17 native IFP available |
T17 selection_import_t17 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -20.1583 | -0.765399 | 17 | 6 | Pose |
| OHD_MAC_41 | T19 native IFP available |
T19 selection_import_t19 |
0.753 | 1.000 | 0.295 | native_similarity | final_rank_score | -19.3533 | -1.04657 | 22 | 10 | Pose |
| OHD_MAC_41 | T15 native IFP available |
T15 selection_import_t15 |
0.743 | 1.000 | 0.265 | native_similarity | final_rank_score | -18.4526 | -0.784075 | 12 | 11 | Pose |