CHUCKLES - A METHOD FOR REPRESENTING AND SEARCHING PEPTIDE AND PEPTOID SEQUENCES ON BOTH MONOMER AND ATOMIC LEVELS

被引：35

作者：

SIANI, MA ^{[1
]}

WEININGER, D ^{[1
]}

BLANEY, JM ^{[1
]}

机构：

[1] DAYLIGHT CHEM INFORMAT SYST,SANTA FE,NM 87501

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1994年 / 34卷 / 03期

关键词：

D O I：

10.1021/ci00019a017

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Dual representation of peptide and non-peptide structures in a chemical database as atomic-level molecular graphs and sequence strings permits chemical substructure and similarity searches as well as sequence-based substring and regular expression searches. CHUCKLES interconverts monomer-based sequences with SMILES, which represent atomic-level molecular graphs. Forward-translation maps peptide or other sequences into SMILES. Back-translation extracts monomer sequences from SMILES. This approach permits a generalized representation of monomers allowing user specification of any monomer. CHUCKLES allows mixing of atoms with user-defined monomer names; that is, monomer representation is consistent with SMILES notation. In addition, oligomer branching and cyclization are handled.

引用

页码：588 / 593

页数：6

共 15 条

[1] USE OF PEPTIDE-SYNTHESIS TO PROBE VIRAL-ANTIGENS FOR EPITOPES TO A RESOLUTION OF A SINGLE AMINO-ACID [J].