1 compounds in matrix
5 best compound-target hits listed
5 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 | T03 | T06 | T14 | T15 | T16 |
|---|---|---|---|---|---|---|---|---|
|
NMT-TY0565
[H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])ncn([H])c2=O)cc1
|
0.884 | 0.808 | 5 | 0.84 | 0.88 | 0.78 | 0.77 | 0.76 |
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-TY0565 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])ncn([H])c2=O)cc1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -23.1456 | -1.23998 | 17 | 5 | Pose |
| NMT-TY0565 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])ncn([H])c2=O)cc1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -26.5605 | -1.52753 | 15 | 10 | Pose |
| NMT-TY0565 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])ncn([H])c2=O)cc1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.778 | 1.000 | 0.366 | native_similarity | final_rank_score | -21.0454 | -1.15702 | 10 | 9 | Pose |
| NMT-TY0565 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])ncn([H])c2=O)cc1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -23.0227 | -1.28783 | 14 | 9 | Pose |
| NMT-TY0565 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])ncn([H])c2=O)cc1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -23.2122 | -1.28108 | 14 | 8 | Pose |