論文

査読有り
2013年3月

Three-Dimensional Structure Database of Natural Metabolites (3DMET): A Novel Database of Curated 3D Structures

Journal of Chemical Information and Modeling
  • Maeda MH
  • ,
  • Kondo K

担当区分
筆頭著者, 責任著者
53
3
開始ページ
527
終了ページ
533
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1021/ci300309k
出版者・発行元
AMER CHEMICAL SOC

A database of 3D structures of natural metabolites has been developed called 3DMET. During the process of structure conversion from 2D to 3D, we found many structures were misconverted at chiral atoms and bonds. Several popular converters were tested in regard to their conversion accuracy. For verification, three canonical strings were also tested. No procedure could satisfactorily cover all the structures of the natural products. The misconverted structures had to be corrected manually. However, a nonnegligible number of mistakes were also observed even after manual curation, so a self-checking system was developed and introduced to our work flow. Thus, the 3D structures in our 3DMET database were evaluated in two steps: automatically and manually. The current version includes most of the natural products of the KEGG COMPOUND collection [http://www.genome.jp/kegg/compound/] and is searchable by string, value range, and substructure. 3DMET can be accessed via http://www.3dmet.dna.affrc.go.jp/, which also has detailed manuals.

Web of Science ® 被引用回数 : 10

リンク情報
DOI
https://doi.org/10.1021/ci300309k
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000316774000002&DestApp=WOS_CPL

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