1 compounds in matrix
15 best compound-target hits listed
15 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 | T08 | T09 | T10 | T11 | T12 | T15 | T16 | T17 | T18 | T19 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0624
[H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1
|
0.899 | 0.825 | 15 | 0.86 | 0.78 | 0.86 | 0.87 | 0.83 | 0.77 | 0.86 | 0.83 | 0.90 | 0.80 | 0.81 | 0.80 | 0.79 | 0.73 | 0.88 |
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-TY0624 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.899 | 1.000 | 0.712 | native_similarity | final_rank_score | -30.0974 | -1.13687 | 15 | 8 | Pose |
| NMT-TY0624 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T22 native IFP available |
T22 selection_import_t22 |
0.879 | 1.000 | 0.654 | native_similarity | final_rank_score | -33.7876 | -1.30385 | 22 | 14 | Pose |
| NMT-TY0624 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T04 native IFP available |
T04 selection_import_t04 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -21.1902 | -0.942657 | 15 | 4 | Pose |
| NMT-TY0624 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.861 | 1.000 | 0.603 | native_similarity | final_rank_score | -32.5926 | -1.26373 | 16 | 8 | Pose |
| NMT-TY0624 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -32.5296 | -1.25519 | 15 | 10 | Pose |
| NMT-TY0624 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -18.8557 | -0.974719 | 13 | 12 | Pose |
| NMT-TY0624 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.833 | 1.000 | 0.523 | native_similarity | final_rank_score | -30.9952 | -1.22038 | 13 | 10 | Pose |
| NMT-TY0624 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -25.5439 | -0.998085 | 18 | 8 | Pose |
| NMT-TY0624 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -21.6077 | -0.872118 | 12 | 9 | Pose |
| NMT-TY0624 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -26.076 | -1.02037 | 16 | 10 | Pose |
| NMT-TY0624 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -26.3696 | -0.992658 | 20 | 8 | Pose |
| NMT-TY0624 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -23.2439 | -0.873591 | 10 | 4 | Pose |
| NMT-TY0624 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -32.9492 | -1.24065 | 14 | 6 | Pose |
| NMT-TY0624 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -29.8501 | -1.14993 | 14 | 9 | Pose |
| NMT-TY0624 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T19 native IFP available |
T19 selection_import_t19 |
0.732 | 1.000 | 0.235 | native_similarity | final_rank_score | -30.4625 | -1.19735 | 17 | 8 | Pose |