1 compounds in matrix
12 best compound-target hits listed
12 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 | T02 | T04 | T06 | T08 | T09 | T11 | T15 | T16 | T17 | T18 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0616 | 0.917 | 0.817 | 12 | 0.85 | 0.80 | 0.80 | 0.88 | 0.85 | 0.77 | 0.92 | 0.79 | 0.81 | 0.74 | 0.79 | 0.81 |
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-TY0616 | T11 native IFP available |
T11 selection_import_t11 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -22.3935 | -0.854857 | 15 | 9 | Pose |
| NMT-TY0616 | T06 native IFP available |
T06 selection_import_t06 |
0.885 | 1.000 | 0.670 | native_similarity | final_rank_score | -22.3125 | -0.837824 | 20 | 5 | Pose |
| NMT-TY0616 | T01 native IFP available |
T01 selection_import_t01 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -24.7646 | -0.957712 | 17 | 5 | Pose |
| NMT-TY0616 | T08 native IFP available |
T08 selection_import_t08 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -35.4939 | -1.2691 | 14 | 10 | Pose |
| NMT-TY0616 | T16 native IFP available |
T16 selection_import_t16 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -24.403 | -0.886735 | 12 | 7 | Pose |
| NMT-TY0616 | T22 native IFP available |
T22 selection_import_t22 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -34.8774 | -1.15885 | 21 | 13 | Pose |
| NMT-TY0616 | T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -26.6823 | -0.945274 | 16 | 6 | Pose |
| NMT-TY0616 | T04 native IFP available |
T04 selection_import_t04 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -27.7045 | -0.914312 | 14 | 0 | Pose |
| NMT-TY0616 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -21.9823 | -0.8002 | 14 | 8 | Pose |
| NMT-TY0616 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -23.9239 | -0.853624 | 16 | 4 | Pose |
| NMT-TY0616 | T09 native IFP available |
T09 selection_import_t09 |
0.771 | 1.000 | 0.347 | native_similarity | final_rank_score | -28.0676 | -1.10311 | 15 | 11 | Pose |
| NMT-TY0616 | T17 native IFP available |
T17 selection_import_t17 |
0.739 | 1.000 | 0.254 | native_similarity | final_rank_score | -24.9187 | -0.853946 | 17 | 12 | Pose |