Superstructure searching algorithm for generic reaction retrieval.
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.
Zhu
Qian
Q
Laboratory of Computer Chemistry and Chemoinformatics, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 354, Fenglin Road, Shanghai 200032, China.
Yao
Jianhua
J
Yuan
Shengang
S
Li
Feng
F
Chen
Haifeng
H
Cai
Wei
W
Liao
Quan
Q