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 | T08 | T14 | T18 |
|---|---|---|---|---|---|---|---|---|
|
NMT-TY1012
[H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCCCc2ccccc2)n1[H]
|
0.874 | 0.838 | 5 | 0.87 | 0.84 | 0.87 | 0.82 | 0.78 |
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-TY1012 [H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCCCc2ccccc2)n1[H] |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -30.9453 | -1.00086 | 15 | 11 | Pose |
| NMT-TY1012 [H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCCCc2ccccc2)n1[H] |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.868 | 1.000 | 0.624 | native_similarity | final_rank_score | -26.3082 | -0.862672 | 19 | 4 | Pose |
| NMT-TY1012 [H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCCCc2ccccc2)n1[H] |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.844 | 1.000 | 0.554 | native_similarity | final_rank_score | -18.0829 | -0.760022 | 19 | 6 | Pose |
| NMT-TY1012 [H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCCCc2ccccc2)n1[H] |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.819 | 1.000 | 0.482 | native_similarity | final_rank_score | -17.9932 | -0.685118 | 13 | 6 | Pose |
| NMT-TY1012 [H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCCCc2ccccc2)n1[H] |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -19.2384 | -0.684491 | 11 | 8 | Pose |