Name
Title | ||
|---|---|---|
Prediction of reacting atoms for the major biotransformation reactions of organic xenobiotics. |
Abstract | ||
|---|---|---|
We report that reacting atoms may be predicted with reasonable accuracy for the major classes of metabolic reactions-aliphatic and aromatic hydroxylation, N- and O-glucuronidation, N-, S- and C-oxidation, and N- and O-dealkylation. The proposed method is implemented as a freely available web service at http://www.way2drug.com/RA and may be used for the prediction of the most probable biotransformation reaction(s) and the appropriate reacting atoms in drug-like compounds.Graphical abstract. |
Year | DOI | Venue |
|---|---|---|
2016 | 10.1186/s13321-016-0183-x | J. Cheminformatics |
Keywords | Field | DocType |
Aliphatic hydroxylation,Aromatic hydroxylation,Biotransformation,C-oxidation,Drug metabolism,LMNA descriptors,N-dealkylation,N-glucuronidation,N-oxidation,O-dealkylation,O-glucuronidation,P450,PASS,Prediction,Reacting atoms,S-oxidation,SOM,SOMP,Site of metabolism,Xenobiotic | Substrate (chemistry),Drug discovery,Drug metabolism,Molecule,Computational chemistry,Atom,Chemistry,Bioinformatics,Xenobiotic,Stereochemistry,Biotransformation,Metabolite | Journal |
Volume | Issue | ISSN |
8 | 1 | 1758-2946 |
Citations | PageRank | References |
0 | 0.34 | 9 |
Authors | ||
5 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Anastasia Rudik | 1 | 10 | 3.35 |
| Alexander V. Dmitriev | 2 | 14 | 2.17 |
| A A Lagunin | 3 | 17 | 2.98 |
| Dmitry Filimonov | 4 | 53 | 7.45 |
| Vladimir Poroikov | 5 | 128 | 17.98 |