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 | T05 | T07 | T08 | T09 | T10 | T13 | T14 | T16 | T17 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_43 | 0.922 | 0.829 | 14 | 0.82 | 0.78 | 0.85 | 0.83 | 0.84 | 0.80 | 0.82 | 0.92 | 0.87 | 0.83 | 0.73 | 0.82 | 0.81 | 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_43 | T10 native IFP available |
T10 selection_import_t10 |
0.922 | 1.000 | 0.776 | native_similarity | final_rank_score | -14.0743 | -0.847031 | 14 | 14 | Pose |
| OHD_MAC_43 | T20 native IFP available |
T20 selection_import_t20 |
0.912 | 1.000 | 0.749 | native_similarity | final_rank_score | -12.9904 | -0.609572 | 14 | 4 | Pose |
| OHD_MAC_43 | T13 native IFP available |
T13 selection_import_t13 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -31.2848 | -1.04935 | 24 | 16 | Pose |
| OHD_MAC_43 | T04 native IFP available |
T04 selection_import_t04 |
0.849 | 1.000 | 0.569 | native_similarity | final_rank_score | -17.0858 | -0.778679 | 13 | 7 | Pose |
| OHD_MAC_43 | T07 native IFP available |
T07 selection_import_t07 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -21.1418 | -1.03991 | 16 | 12 | Pose |
| OHD_MAC_43 | T14 native IFP available |
T14 selection_import_t14 |
0.829 | 1.000 | 0.510 | native_similarity | final_rank_score | -16.7147 | -0.826399 | 16 | 9 | Pose |
| OHD_MAC_43 | T05 native IFP available |
T05 selection_import_t05 |
0.825 | 1.000 | 0.501 | native_similarity | final_rank_score | -24.0068 | -0.904868 | 16 | 8 | Pose |
| OHD_MAC_43 | T09 native IFP available |
T09 selection_import_t09 |
0.820 | 1.000 | 0.486 | native_similarity | final_rank_score | -18.22 | -0.849161 | 18 | 6 | Pose |
| OHD_MAC_43 | T01 native IFP available |
T01 selection_import_t01 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -24.9212 | -0.913582 | 17 | 9 | Pose |
| OHD_MAC_43 | T17 native IFP available |
T17 selection_import_t17 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -19.7397 | -0.859961 | 21 | 9 | Pose |
| OHD_MAC_43 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -13.7395 | -0.75164 | 15 | 7 | Pose |
| OHD_MAC_43 | T08 native IFP available |
T08 selection_import_t08 |
0.800 | 1.000 | 0.429 | native_similarity | final_rank_score | -32.2157 | -1.11088 | 15 | 10 | Pose |
| OHD_MAC_43 | T03 native IFP available |
T03 selection_import_t03 |
0.777 | 1.000 | 0.364 | native_similarity | final_rank_score | -15.3974 | -0.935709 | 16 | 6 | Pose |
| OHD_MAC_43 | T16 native IFP available |
T16 selection_import_t16 |
0.727 | 1.000 | 0.220 | native_similarity | final_rank_score | -19.8971 | -0.773887 | 14 | 6 | Pose |