文章基本信息

标题：[COMMODE] a large-scale database of molecular descriptors using compounds from PubChem
本地全文：下载
作者：Andreas Dander ; Laurin AJ Mueller ; Ralf Gallasch 等
期刊名称：Source Code for Biology and Medicine
印刷版ISSN：1751-0473
电子版ISSN：1751-0473
出版年度：2013
卷号：8
期号：1
页码：22
DOI：10.1186/1751-0473-8-22
语种：English
出版社：BioMed Central
摘要：Molecular descriptors have been extensively used in the field of structure-oriented drug design and structural chemistry. They have been applied in QSPR and QSAR models to predict ADME-Tox properties, which specify essential features for drugs. Molecular descriptors capture chemical and structural information, but investigating their interpretation and meaning remains very challenging. This paper introduces a large-scale database of molecular descriptors called COMMODE containing more than 25 million compounds originated from PubChem. About 2500 DRAGON-descriptors have been calculated for all compounds and integrated into this database, which is accessible through a web interface at http://commode.i-med.ac.at .
关键词：Chemical databases ; Molecular descriptors ; PubChem ; QSAR ; QSPR