2 compounds in matrix
15 best compound-target hits listed
15 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 | T05 | T07 | T08 | T10 | T12 | T14 | T15 | T17 | T18 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_77 | 0.944 | 0.876 | 4 | 0.86 | 0.94 | 0.93 | 0.77 | |||||||||||
| OHD_MAC_77 | 0.920 | 0.836 | 11 | 0.81 | 0.85 | 0.86 | 0.86 | 0.88 | 0.73 | 0.76 | 0.84 | 0.81 | 0.92 | 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_77 | T10 native IFP available |
T10 selection_import_t10 |
0.944 | 1.000 | 0.840 | native_similarity | final_rank_score | -19.7371 | -0.814603 | 19 | 10 | Pose |
| OHD_MAC_77 | T12 native IFP available |
T12 selection_import_t12 |
0.932 | 1.000 | 0.806 | native_similarity | final_rank_score | -24.7567 | -1.03236 | 18 | 12 | Pose |
| OHD_MAC_77 | T21 native IFP available |
T21 selection_import_t21 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -23.0827 | -0.957207 | 16 | 14 | Pose |
| OHD_MAC_77 | T08 native IFP available |
T08 selection_import_t08 |
0.877 | 1.000 | 0.648 | native_similarity | final_rank_score | -30.5185 | -1.14839 | 15 | 10 | Pose |
| OHD_MAC_77 | T22 native IFP available |
T22 selection_import_t22 |
0.871 | 1.000 | 0.632 | native_similarity | final_rank_score | -22.934 | -1.02971 | 19 | 14 | Pose |
| OHD_MAC_77 | T07 native IFP available |
T07 selection_import_t07 |
0.863 | 1.000 | 0.609 | native_similarity | final_rank_score | -25.9312 | -1.04467 | 13 | 12 | Pose |
| OHD_MAC_77 | T04 native IFP available |
T04 selection_import_t04 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -22.9707 | -0.784666 | 11 | 12 | Pose |
| OHD_MAC_77 | T05 native IFP available |
T05 selection_import_t05 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -27.46 | -1.18261 | 16 | 10 | Pose |
| OHD_MAC_77 | T03 native IFP available |
T03 selection_import_t03 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -20.9391 | -0.9221 | 16 | 7 | Pose |
| OHD_MAC_77 | T18 native IFP available |
T18 selection_import_t18 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -13.3981 | -0.833214 | 14 | 7 | Pose |
| OHD_MAC_77 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -23.9511 | -0.907716 | 17 | 6 | Pose |
| OHD_MAC_77 | T20 native IFP available |
T20 selection_import_t20 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -18.6827 | -0.802503 | 14 | 9 | Pose |
| OHD_MAC_77 | T14 native IFP available |
T14 selection_import_t14 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -14.3344 | -0.788953 | 13 | 6 | Pose |
| OHD_MAC_77 | T17 native IFP available |
T17 selection_import_t17 |
0.765 | 1.000 | 0.328 | native_similarity | final_rank_score | -24.3068 | -0.805652 | 21 | 8 | Pose |
| OHD_MAC_77 | T15 native IFP available |
T15 selection_import_t15 |
0.733 | 1.000 | 0.238 | native_similarity | final_rank_score | -22.989 | -0.773706 | 17 | 7 | Pose |