1 compounds in matrix
13 best compound-target hits listed
13 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 | T05 | T06 | T09 | T10 | T11 | T12 | T15 | T17 | T18 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0945
[H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCC)n1[H]
|
0.936 | 0.827 | 13 | 0.81 | 0.80 | 0.83 | 0.91 | 0.77 | 0.86 | 0.89 | 0.87 | 0.80 | 0.77 | 0.78 | 0.74 | 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-TY0945 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCC)n1[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.936 | 1.000 | 0.817 | native_similarity | final_rank_score | -18.7703 | -0.876878 | 10 | 8 | Pose |
| NMT-TY0945 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCC)n1[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.913 | 1.000 | 0.752 | native_similarity | final_rank_score | -21.382 | -0.988725 | 21 | 6 | Pose |
| NMT-TY0945 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCC)n1[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -23.7369 | -1.02919 | 14 | 7 | Pose |
| NMT-TY0945 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCC)n1[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -26.7685 | -1.18135 | 12 | 11 | Pose |
| NMT-TY0945 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCC)n1[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -24.4644 | -1.09949 | 15 | 11 | Pose |
| NMT-TY0945 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCC)n1[H] |
T05 native IFP available |
T05 selection_import_t05 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -29.3361 | -1.24419 | 13 | 6 | Pose |
| NMT-TY0945 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCC)n1[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -26.8652 | -1.17856 | 15 | 7 | Pose |
| NMT-TY0945 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCC)n1[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -23.3278 | -1.04987 | 16 | 11 | Pose |
| NMT-TY0945 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCC)n1[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -27.2564 | -1.27322 | 14 | 7 | Pose |
| NMT-TY0945 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCC)n1[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -21.8665 | -0.917319 | 13 | 6 | Pose |
| NMT-TY0945 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCC)n1[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -30.536 | -1.26001 | 14 | 11 | Pose |
| NMT-TY0945 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCC)n1[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -27.243 | -1.07201 | 18 | 10 | Pose |
| NMT-TY0945 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCC)n1[H] |
T19 native IFP available |
T19 selection_import_t19 |
0.740 | 1.000 | 0.256 | native_similarity | final_rank_score | -30.3716 | -1.38961 | 18 | 8 | Pose |