1 compounds in matrix
18 best compound-target hits listed
18 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 | T03 | T04 | T05 | T06 | T08 | T09 | T10 | T11 | T12 | T14 | T15 | T16 | T17 | T18 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0623 | 0.937 | 0.842 | 18 | 0.80 | 0.87 | 0.88 | 0.83 | 0.87 | 0.85 | 0.86 | 0.83 | 0.93 | 0.83 | 0.92 | 0.81 | 0.80 | 0.76 | 0.75 | 0.77 | 0.87 | 0.94 |
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-TY0623 | T21 native IFP available |
T21 selection_import_t21 |
0.937 | 1.000 | 0.819 | native_similarity | final_rank_score | -27.277 | -0.976406 | 18 | 12 | Pose |
| NMT-TY0623 | T10 native IFP available |
T10 selection_import_t10 |
0.926 | 1.000 | 0.789 | native_similarity | final_rank_score | -22.7371 | -0.891682 | 16 | 13 | Pose |
| NMT-TY0623 | T12 native IFP available |
T12 selection_import_t12 |
0.918 | 1.000 | 0.765 | native_similarity | final_rank_score | -32.34 | -1.1395 | 17 | 11 | Pose |
| NMT-TY0623 | T03 native IFP available |
T03 selection_import_t03 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -30.407 | -1.05701 | 17 | 7 | Pose |
| NMT-TY0623 | T20 native IFP available |
T20 selection_import_t20 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -22.2614 | -0.78462 | 10 | 10 | Pose |
| NMT-TY0623 | T05 native IFP available |
T05 selection_import_t05 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -28.607 | -0.966102 | 17 | 8 | Pose |
| NMT-TY0623 | T02 native IFP available |
T02 selection_import_t02 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -23.2803 | -0.983933 | 17 | 7 | Pose |
| NMT-TY0623 | T08 native IFP available |
T08 selection_import_t08 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -32.0626 | -1.13056 | 15 | 7 | Pose |
| NMT-TY0623 | T06 native IFP available |
T06 selection_import_t06 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -23.8944 | -0.801912 | 20 | 5 | Pose |
| NMT-TY0623 | T09 native IFP available |
T09 selection_import_t09 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -29.2468 | -0.963867 | 19 | 8 | Pose |
| NMT-TY0623 | T11 native IFP available |
T11 selection_import_t11 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -28.998 | -0.980479 | 18 | 6 | Pose |
| NMT-TY0623 | T04 native IFP available |
T04 selection_import_t04 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -22.9586 | -0.891961 | 16 | 1 | Pose |
| NMT-TY0623 | T14 native IFP available |
T14 selection_import_t14 |
0.805 | 1.000 | 0.444 | native_similarity | final_rank_score | -21.3481 | -0.788626 | 19 | 8 | Pose |
| NMT-TY0623 | T01 native IFP available |
T01 selection_import_t01 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -30.952 | -1.04849 | 15 | 5 | Pose |
| NMT-TY0623 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -28.1895 | -0.988533 | 17 | 8 | Pose |
| NMT-TY0623 | T18 native IFP available |
T18 selection_import_t18 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -22.4353 | -0.816997 | 15 | 4 | Pose |
| NMT-TY0623 | T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -25.7806 | -0.888141 | 15 | 6 | Pose |
| NMT-TY0623 | T17 native IFP available |
T17 selection_import_t17 |
0.750 | 1.000 | 0.287 | native_similarity | final_rank_score | -26.6158 | -0.864899 | 20 | 8 | Pose |