1 compounds in matrix
9 best compound-target hits listed
9 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 | T03 | T04 | T05 | T06 | T07 | T11 | T15 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0555 | 0.937 | 0.858 | 9 | 0.84 | 0.90 | 0.87 | 0.94 | 0.91 | 0.76 | 0.80 | 0.90 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0555 | T06 native IFP available |
T06 selection_import_t06 |
0.937 | 1.000 | 0.819 | native_similarity | final_rank_score | -21.6886 | -1.19931 | 17 | 10 | Pose |
| NMT-TY0555 | T07 native IFP available |
T07 selection_import_t07 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -29.017 | -1.57638 | 15 | 10 | Pose |
| NMT-TY0555 | T04 native IFP available |
T04 selection_import_t04 |
0.902 | 1.000 | 0.719 | native_similarity | final_rank_score | -28.1213 | -1.47243 | 13 | 7 | Pose |
| NMT-TY0555 | T20 native IFP available |
T20 selection_import_t20 |
0.898 | 1.000 | 0.710 | native_similarity | final_rank_score | -19.339 | -0.962258 | 11 | 7 | Pose |
| NMT-TY0555 | T05 native IFP available |
T05 selection_import_t05 |
0.869 | 1.000 | 0.626 | native_similarity | final_rank_score | -29.5672 | -1.55444 | 18 | 11 | Pose |
| NMT-TY0555 | T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -26.5109 | -1.4146 | 14 | 10 | Pose |
| NMT-TY0555 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -25.4179 | -1.34198 | 16 | 10 | Pose |
| NMT-TY0555 | T22 native IFP available |
T22 selection_import_t22 |
0.796 | 1.000 | 0.417 | native_similarity | final_rank_score | -30.294 | -1.65662 | 22 | 16 | Pose |
| NMT-TY0555 | T11 native IFP available |
T11 selection_import_t11 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -23.3539 | -1.24872 | 15 | 7 | Pose |