1 compounds in matrix
8 best compound-target hits listed
8 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 | T05 | T10 | T15 | T17 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0953
[H]N([H])c1cccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SCC)nc2=O)c1
|
0.849 | 0.800 | 8 | 0.80 | 0.80 | 0.82 | 0.83 | 0.85 | 0.80 | 0.76 | 0.75 |
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-TY0953 [H]N([H])c1cccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SCC)nc2=O)c1 |
T10 native IFP available |
T10 selection_import_t10 |
0.849 | 1.000 | 0.569 | native_similarity | final_rank_score | -27.913 | -1.16966 | 13 | 13 | Pose |
| NMT-TY0953 [H]N([H])c1cccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SCC)nc2=O)c1 |
T05 native IFP available |
T05 selection_import_t05 |
0.834 | 1.000 | 0.527 | native_similarity | final_rank_score | -28.7606 | -1.29433 | 14 | 8 | Pose |
| NMT-TY0953 [H]N([H])c1cccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SCC)nc2=O)c1 |
T03 native IFP available |
T03 selection_import_t03 |
0.817 | 1.000 | 0.476 | native_similarity | final_rank_score | -30.0855 | -1.36833 | 14 | 6 | Pose |
| NMT-TY0953 [H]N([H])c1cccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SCC)nc2=O)c1 |
T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -28.9186 | -1.28494 | 16 | 9 | Pose |
| NMT-TY0953 [H]N([H])c1cccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SCC)nc2=O)c1 |
T01 native IFP available |
T01 selection_import_t01 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -30.1527 | -1.37094 | 14 | 6 | Pose |
| NMT-TY0953 [H]N([H])c1cccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SCC)nc2=O)c1 |
T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -30.346 | -1.37003 | 14 | 7 | Pose |
| NMT-TY0953 [H]N([H])c1cccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SCC)nc2=O)c1 |
T17 native IFP available |
T17 selection_import_t17 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -26.0457 | -1.13545 | 17 | 10 | Pose |
| NMT-TY0953 [H]N([H])c1cccc(S(=O)(=O)N([H])c2c(N([H])[H])n([H])c(SCC)nc2=O)c1 |
T19 native IFP available |
T19 selection_import_t19 |
0.747 | 1.000 | 0.278 | native_similarity | final_rank_score | -31.3269 | -1.44185 | 19 | 8 | Pose |