dSNAP:: a computer program to cluster and classify Cambridge Structural Database searches

被引：31

作者：

Barr, G ^{[1
]}

Dong, W ^{[1
]}

Gilmore, CJ ^{[1
]}

Parkin, A ^{[1
]}

Wilson, CC ^{[1
]}

机构：

[1] Univ Glasgow, Dept Chem, WestCHEM, Glasgow G12 8QQ, Lanark, Scotland

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2005年 / 38卷

关键词：

D O I：

10.1107/S0021889805021308

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A computer program that automatically classifies and clusters structural fragments extracted from mining the Cambridge Structural Database is described. The methodology is based on cluster analysis and multivariate data processing of distance matrix information describing the extracted fragments. Coupled with the calculations is a set of visualization tools that enable the user to view and verify the proposed classification scheme, and further explore it in varying levels of detail. Two examples are presented: the first is based on a simple difluoroalkene fragment and the second, more complex, on a chiral vicinal dialcohol, R-1(OH) CHCH( OH) R-2.

引用

页码：833 / 841

页数：9

共 50 条

[41] A new interface to the cambridge structural database (CSD) in crysAlisPro
White, Fraser J.
Gal, Zoltan
Griffin, Alexandra
Skarzynski, Tadeusz
Meyer, Mathias
Prochniak, Grzegorz
Wood, Peter A.
Thomas, Ian R.
[J]. ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2011, 67 : C404 - C404
[42] Applications of the Cambridge Structural Database in Chemical Education.
Battle, Gary M.
[J]. ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2010, 66 : S112 - S113
[43] Life-science applications of the Cambridge Structural Database
Taylor, R
[J]. ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY, 2002, 58 : 879 - 888
[44] AUTOMATED SITE-DIRECTED DRUG DESIGN - SEARCHES OF THE CAMBRIDGE STRUCTURAL DATABASE FOR BOND LENGTHS IN MOLECULAR FRAGMENTS TO BE USED FOR AUTOMATED STRUCTURE ASSEMBLY
CHAU, PL
DEAN, PM
[J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1992, 6 (04) : 397 - 406
[45] The Cambridge structural database (CSD) and its research applications in structural chemistry.
Allen, FH
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 226 : U302 - U302
[46] Applications of the Cambridge Structural Database in organic chemistry and crystal chemistry
Allen, FH
Motherwell, WDS
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2002, 58 : 407 - 422
[47] HYDROGEN-BOND RESEARCH USING THE CAMBRIDGE STRUCTURAL DATABASE
TAYLOR, R
KENNARD, O
[J]. ACTA CRYSTALLOGRAPHICA SECTION A, 1984, 40 : C115 - C115
[48] Cambridge Structural Database analysis of complementary molecular properties in cocrystals
Fabian, Laszlo
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 237
[49] Identification, classification and relative stability of tautomers in the cambridge structural database
Cruz-Cabeza, Aurora J.
Groom, Colin R.
[J]. CRYSTENGCOMM, 2011, 13 (01): : 93 - 98
[50] Characterising non-covalent interactions with the Cambridge Structural Database
Lommerse, JPM
Taylor, R
[J]. JOURNAL OF ENZYME INHIBITION, 1997, 11 (04): : 223 - &

← 1 2 3 4 5 →