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 | T06 | T08 | T09 | T10 | T11 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0957 | 0.962 | 0.841 | 18 | 0.88 | 0.82 | 0.85 | 0.81 | 0.91 | 0.87 | 0.73 | 0.84 | 0.85 | 0.88 | 0.85 | 0.79 | 0.85 | 0.80 | 0.81 | 0.75 | 0.96 | 0.89 |
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-TY0957 | T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -24.0584 | -0.897972 | 11 | 9 | Pose |
| NMT-TY0957 | T06 native IFP available |
T06 selection_import_t06 |
0.913 | 1.000 | 0.752 | native_similarity | final_rank_score | -26.3291 | -0.999198 | 21 | 6 | Pose |
| NMT-TY0957 | T22 native IFP available |
T22 selection_import_t22 |
0.888 | 1.000 | 0.679 | native_similarity | final_rank_score | -29.0355 | -1.11879 | 26 | 13 | Pose |
| NMT-TY0957 | T13 native IFP available |
T13 selection_import_t13 |
0.885 | 1.000 | 0.670 | native_similarity | final_rank_score | -27.2511 | -1.02377 | 23 | 8 | Pose |
| NMT-TY0957 | T01 native IFP available |
T01 selection_import_t01 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -27.3069 | -0.991243 | 18 | 7 | Pose |
| NMT-TY0957 | T08 native IFP available |
T08 selection_import_t08 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -29.6884 | -1.16017 | 15 | 9 | Pose |
| NMT-TY0957 | T03 native IFP available |
T03 selection_import_t03 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -31.7967 | -1.07446 | 19 | 5 | Pose |
| NMT-TY0957 | T11 native IFP available |
T11 selection_import_t11 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -24.2894 | -0.897031 | 14 | 4 | Pose |
| NMT-TY0957 | T16 native IFP available |
T16 selection_import_t16 |
0.849 | 1.000 | 0.568 | native_similarity | final_rank_score | -23.4985 | -0.922403 | 14 | 9 | Pose |
| NMT-TY0957 | T14 native IFP available |
T14 selection_import_t14 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -24.9989 | -0.851135 | 16 | 8 | Pose |
| NMT-TY0957 | T10 native IFP available |
T10 selection_import_t10 |
0.840 | 1.000 | 0.543 | native_similarity | final_rank_score | -23.463 | -0.94018 | 15 | 14 | Pose |
| NMT-TY0957 | T02 native IFP available |
T02 selection_import_t02 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -28.7016 | -1.0956 | 16 | 6 | Pose |
| NMT-TY0957 | T04 native IFP available |
T04 selection_import_t04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -21.5148 | -0.881455 | 14 | 2 | Pose |
| NMT-TY0957 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -19.3121 | -0.753436 | 15 | 7 | Pose |
| NMT-TY0957 | T17 native IFP available |
T17 selection_import_t17 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -26.47 | -0.914277 | 16 | 6 | Pose |
| NMT-TY0957 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -22.7057 | -0.898418 | 16 | 8 | Pose |
| NMT-TY0957 | T19 native IFP available |
T19 selection_import_t19 |
0.746 | 1.000 | 0.274 | native_similarity | final_rank_score | -30.9089 | -1.24814 | 21 | 9 | Pose |
| NMT-TY0957 | T09 native IFP available |
T09 selection_import_t09 |
0.730 | 1.000 | 0.228 | native_similarity | final_rank_score | -25.3511 | -0.937648 | 11 | 7 | Pose |