Circular fingerprints: Flexible molecular descriptors with applications from physical chemistry to ADME

被引：0

作者：

Glen, RC

Bender, A

Arnby, CH

Carlsson, L

Boyer, S

Smith, J

机构：

[1] Univ Cambridge, Dept Chem, Unilever Ctr Mol Sci Informat, Cambridge CB2 1EW, England

[2] AstraZeneca R&D Molndal, Safety Assessment, SE-43183 Molndal, Sweden

[3] Univ Erlangen Nurnberg, Comp Chem Centrum, D-91052 Erlangen, Germany

来源：

IDRUGS | 2006年 / 9卷 / 03期

关键词：

ADME; ADME prediction; circular fingerprints; metabolism; metabolism prediction; pK(a) prediction; protonation state; similarity searching; virtual screening;

D O I：

暂无

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

Circular fingerprints - the representation Of molecular structures by atom neighborhoods - have been applied to a wide range of applications, such as similarity searching and the prediction of absorption, distribution, metabolism, excretion and toxicity properties. In recent years there has been a surge in applications resulting from the superior performance of circular fingerprints in comparative studies. This feature examines the nature of circular fingerprints as well as their applications, including virtual screening, metabolism prediction and the estimation of pK(a) constants.

引用

页码：199 / 204

页数：6

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