1 compounds in matrix
20 best compound-target hits listed
20 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 | T07 | T08 | T09 | T10 | T11 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0959 | 0.913 | 0.828 | 20 | 0.81 | 0.85 | 0.78 | 0.80 | 0.87 | 0.91 | 0.87 | 0.87 | 0.75 | 0.86 | 0.82 | 0.91 | 0.83 | 0.80 | 0.83 | 0.77 | 0.79 | 0.78 | 0.83 | 0.84 |
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-TY0959 | T06 native IFP available |
T06 selection_import_t06 |
0.913 | 1.000 | 0.752 | native_similarity | final_rank_score | -24.6706 | -0.983958 | 21 | 6 | Pose |
| NMT-TY0959 | T13 native IFP available |
T13 selection_import_t13 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -30.4082 | -1.1408 | 22 | 8 | Pose |
| NMT-TY0959 | T08 native IFP available |
T08 selection_import_t08 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -33.6603 | -1.30957 | 15 | 12 | Pose |
| NMT-TY0959 | T07 native IFP available |
T07 selection_import_t07 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -30.9484 | -1.14475 | 15 | 7 | Pose |
| NMT-TY0959 | T05 native IFP available |
T05 selection_import_t05 |
0.866 | 1.000 | 0.619 | native_similarity | final_rank_score | -28.7525 | -1.03512 | 12 | 9 | Pose |
| NMT-TY0959 | T10 native IFP available |
T10 selection_import_t10 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -25.3939 | -0.908062 | 15 | 13 | Pose |
| NMT-TY0959 | T02 native IFP available |
T02 selection_import_t02 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -28.0759 | -1.06217 | 15 | 7 | Pose |
| NMT-TY0959 | T22 native IFP available |
T22 selection_import_t22 |
0.842 | 1.000 | 0.547 | native_similarity | final_rank_score | -31.1195 | -1.1336 | 21 | 10 | Pose |
| NMT-TY0959 | T20 native IFP available |
T20 selection_import_t20 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -18.8071 | -0.710564 | 10 | 6 | Pose |
| NMT-TY0959 | T16 native IFP available |
T16 selection_import_t16 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -25.7132 | -0.924839 | 13 | 8 | Pose |
| NMT-TY0959 | T14 native IFP available |
T14 selection_import_t14 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -24.3804 | -0.942975 | 17 | 7 | Pose |
| NMT-TY0959 | T11 native IFP available |
T11 selection_import_t11 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -27.9486 | -1.08116 | 17 | 7 | Pose |
| NMT-TY0959 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -29.8648 | -1.18262 | 15 | 6 | Pose |
| NMT-TY0959 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -27.026 | -1.02855 | 17 | 8 | Pose |
| NMT-TY0959 | T04 native IFP available |
T04 selection_import_t04 |
0.800 | 1.000 | 0.429 | native_similarity | final_rank_score | -24.8853 | -0.926251 | 13 | 2 | Pose |
| NMT-TY0959 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -21.98 | -0.850128 | 14 | 8 | Pose |
| NMT-TY0959 | T03 native IFP available |
T03 selection_import_t03 |
0.777 | 1.000 | 0.364 | native_similarity | final_rank_score | -28.6887 | -1.08611 | 16 | 6 | Pose |
| NMT-TY0959 | T19 native IFP available |
T19 selection_import_t19 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -34.3636 | -1.26034 | 22 | 9 | Pose |
| NMT-TY0959 | T17 native IFP available |
T17 selection_import_t17 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -25.6956 | -0.969429 | 17 | 10 | Pose |
| NMT-TY0959 | T09 native IFP available |
T09 selection_import_t09 |
0.754 | 1.000 | 0.297 | native_similarity | final_rank_score | -24.4852 | -1.04914 | 15 | 8 | Pose |