Prev. Article Next Article Table of Contents

Article

Superstructure Searching Algorithm for Generic Reaction Retrieval

Qian Zhu,^†^‡ Jianhua Yao,*^† Shengang Yuan,^† Feng Li,^† Haifeng Chen,^† Wei Cai,^†^‡ and Quan Liao^†^‡

Laboratory of Computer Chemistry and Chemoinformatics and Graduate School of the Chinese Academy of Sciences, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 354, Fenglin Road, Shanghai 200032, China

J. Chem. Inf. Model., 2005, 45 (5), pp 1214–1222

DOI: 10.1021/ci0496402

Publication Date (Web): July 15, 2005

†

Laboratory of Computer Chemistry and Chemoinformatics.

‡

Graduate School of the Chinese Academy of Sciences.

Corresponding author phone: +86-21-54925266; fax: +86-21-54925264; e-mail: yaojh@mail.sioc.ac.cn

Abstract

Chemical reaction knowledge is usually summarized and retrieved by chemists from references, journals, and reaction databases. To rigorously extract chemical reaction knowledge from large data sets, computer algorithms become much more important. This paper presents a new approach, superstructure searching (SSS) algorithm, for generic reaction retrieval. The algorithm considers all known reaction patterns from the targeted structure and assigns synthetic routes for new chemical compounds. This algorithm consists of screening, atom-by-atom comparison, and computation of R-groups' similarity.

View: Full Text HTML | Hi-Res PDF