2 compounds in matrix
10 best compound-target hits listed
10 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 | T08 | T09 | T10 | T12 | T13 | T14 | T16 | T17 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_21 | 0.935 | 0.852 | 7 | 0.84 | 0.74 | 0.93 | 0.94 | 0.87 | 0.75 | 0.91 | |||
| OHD_MAC_21 | 0.867 | 0.823 | 3 | 0.84 | 0.87 | 0.76 |
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_21 | T12 native IFP available |
T12 selection_import_t12 |
0.935 | 1.000 | 0.816 | native_similarity | final_rank_score | -25.2784 | -1.03614 | 18 | 13 | Pose |
| OHD_MAC_21 | T10 native IFP available |
T10 selection_import_t10 |
0.930 | 1.000 | 0.801 | native_similarity | final_rank_score | -21.8567 | -0.824304 | 18 | 11 | Pose |
| OHD_MAC_21 | T21 native IFP available |
T21 selection_import_t21 |
0.908 | 1.000 | 0.738 | native_similarity | final_rank_score | -19.7883 | -0.818089 | 18 | 13 | Pose |
| OHD_MAC_21 | T14 native IFP available |
T14 selection_import_t14 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -15.7571 | -0.789359 | 16 | 9 | Pose |
| OHD_MAC_21 | T13 native IFP available |
T13 selection_import_t13 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -24.4531 | -0.879574 | 20 | 11 | Pose |
| OHD_MAC_21 | T01 native IFP available |
T01 selection_import_t01 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -24.8239 | -0.820386 | 18 | 6 | Pose |
| OHD_MAC_21 | T08 native IFP available |
T08 selection_import_t08 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -31.2658 | -1.25769 | 19 | 9 | Pose |
| OHD_MAC_21 | T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -19.359 | -0.741551 | 15 | 7 | Pose |
| OHD_MAC_21 | T17 native IFP available |
T17 selection_import_t17 |
0.748 | 1.000 | 0.279 | native_similarity | final_rank_score | -19.9991 | -0.839228 | 22 | 7 | Pose |
| OHD_MAC_21 | T09 native IFP available |
T09 selection_import_t09 |
0.742 | 1.000 | 0.262 | native_similarity | final_rank_score | -14.7208 | -0.798467 | 15 | 4 | Pose |