Biomedical subjects

Shengang Yuan

Publications and source records attributed to Shengang Yuan.

2 recordsLinked to original sources

PubMedDate not supplied

SIRS-SS: a system for simulating IR/Raman spectra. 2. Procedures and performance.

This paper is devoted to the description of procedures used in our IR/RAMAN spectrum simulation system, based on substructure/subspectrum correlations established between linked databases. The search is performed in the following order: small molecules/specific fragments/atom centered FRELs (FREL: FRagment centered on an Environment which is Limited)/bond focused FRELs. Comparative study with several reported methods has been carried out to show good performance of this software both for IR and RAMAN spectrum simulation.

Journal Article↗

PubMedDate not supplied

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.

Journal Article↗