1 compounds in matrix
11 best compound-target hits listed
11 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 | T06 | T08 | T09 | T10 | T11 | T12 | T13 | T16 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0620
[H]N([H])c1nc(SC/C=C/c2ccccc2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1
|
0.953 | 0.866 | 11 | 0.85 | 0.85 | 0.87 | 0.82 | 0.91 | 0.88 | 0.91 | 0.86 | 0.80 | 0.82 | 0.95 |
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-TY0620 [H]N([H])c1nc(SC/C=C/c2ccccc2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -14.0022 | -0.623323 | 12 | 6 | Pose |
| NMT-TY0620 [H]N([H])c1nc(SC/C=C/c2ccccc2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -26.5548 | -1.00253 | 18 | 11 | Pose |
| NMT-TY0620 [H]N([H])c1nc(SC/C=C/c2ccccc2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.910 | 1.000 | 0.742 | native_similarity | final_rank_score | -25.5546 | -0.767932 | 21 | 10 | Pose |
| NMT-TY0620 [H]N([H])c1nc(SC/C=C/c2ccccc2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -23.8063 | -0.769904 | 16 | 7 | Pose |
| NMT-TY0620 [H]N([H])c1nc(SC/C=C/c2ccccc2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -32.8605 | -1.0223 | 15 | 10 | Pose |
| NMT-TY0620 [H]N([H])c1nc(SC/C=C/c2ccccc2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T13 native IFP available |
T13 selection_import_t13 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -28.0567 | -0.910892 | 21 | 7 | Pose |
| NMT-TY0620 [H]N([H])c1nc(SC/C=C/c2ccccc2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T06 native IFP available |
T06 selection_import_t06 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -19.6042 | -0.766429 | 20 | 2 | Pose |
| NMT-TY0620 [H]N([H])c1nc(SC/C=C/c2ccccc2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.845 | 1.000 | 0.559 | native_similarity | final_rank_score | -26.6969 | -0.830769 | 19 | 7 | Pose |
| NMT-TY0620 [H]N([H])c1nc(SC/C=C/c2ccccc2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -21.6638 | -0.72501 | 16 | 5 | Pose |
| NMT-TY0620 [H]N([H])c1nc(SC/C=C/c2ccccc2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -25.3677 | -0.860388 | 17 | 5 | Pose |
| NMT-TY0620 [H]N([H])c1nc(SC/C=C/c2ccccc2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -22.3245 | -0.713197 | 16 | 7 | Pose |