1 compounds in matrix
9 best compound-target hits listed
9 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 | T06 | T08 | T09 | T11 | T12 | T15 | T17 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0949
[H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCCCCC)n1[H]
|
0.918 | 0.841 | 9 | 0.84 | 0.81 | 0.92 | 0.89 | 0.77 | 0.89 | 0.89 | 0.80 | 0.77 |
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-TY0949 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCCCCC)n1[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.918 | 1.000 | 0.767 | native_similarity | final_rank_score | -19.3579 | -0.908297 | 20 | 6 | Pose |
| NMT-TY0949 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCCCCC)n1[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.888 | 1.000 | 0.680 | native_similarity | final_rank_score | -23.94 | -1.03529 | 14 | 10 | Pose |
| NMT-TY0949 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCCCCC)n1[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -32.0593 | -1.24825 | 16 | 12 | Pose |
| NMT-TY0949 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCCCCC)n1[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.886 | 1.000 | 0.674 | native_similarity | final_rank_score | -23.408 | -0.939746 | 14 | 9 | Pose |
| NMT-TY0949 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCCCCC)n1[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.840 | 1.000 | 0.543 | native_similarity | final_rank_score | -26.6795 | -1.02254 | 14 | 7 | Pose |
| NMT-TY0949 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCCCCC)n1[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.806 | 1.000 | 0.446 | native_similarity | final_rank_score | -27.2992 | -1.04478 | 16 | 5 | Pose |
| NMT-TY0949 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCCCCC)n1[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -22.1242 | -0.935536 | 13 | 7 | Pose |
| NMT-TY0949 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCCCCC)n1[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.771 | 1.000 | 0.347 | native_similarity | final_rank_score | -24.5463 | -1.02694 | 15 | 9 | Pose |
| NMT-TY0949 [H]/N=c1\c(N([H])S(=O)(=O)c2cccc(N([H])[H])c2)c(O)nc(SCCCCCC)n1[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -20.8265 | -0.875287 | 18 | 12 | Pose |