1 compounds in matrix
4 best compound-target hits listed
4 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 | T02 | T03 | T06 | T08 |
|---|---|---|---|---|---|---|---|
|
NMT-TY0950
[H]/N=c1/c(N([H])S(=O)(=O)c2cccc([N+](=O)O)c2)c(O)nc(SCCc2ccccc2)n1[H]
|
0.880 | 0.857 | 4 | 0.85 | 0.86 | 0.84 | 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-TY0950 [H]/N=c1/c(N([H])S(=O)(=O)c2cccc([N+](=O)O)c2)c(O)nc(SCCc2ccccc2)n1[H] |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.880 | 1.000 | 0.656 | native_similarity | final_rank_score | -30.3874 | -1.13622 | 14 | 8 | Pose |
| NMT-TY0950 [H]/N=c1/c(N([H])S(=O)(=O)c2cccc([N+](=O)O)c2)c(O)nc(SCCc2ccccc2)n1[H] |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -27.6876 | -0.885682 | 18 | 4 | Pose |
| NMT-TY0950 [H]/N=c1/c(N([H])S(=O)(=O)c2cccc([N+](=O)O)c2)c(O)nc(SCCc2ccccc2)n1[H] |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -27.5078 | -0.843984 | 17 | 6 | Pose |
| NMT-TY0950 [H]/N=c1/c(N([H])S(=O)(=O)c2cccc([N+](=O)O)c2)c(O)nc(SCCc2ccccc2)n1[H] |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -22.088 | -0.780105 | 18 | 3 | Pose |