Computational Chemistry in Environmental Toxicology QSAR
作者:
R.L. Lipnick,
期刊:
SAR and QSAR in Environmental Research
(Taylor Available online 1995)
卷期:
Volume 4,
issue 2-3
页码: 125-130
ISSN:1062-936X
年代: 1995
DOI:10.1080/10629369508029909
出版商: Taylor & Francis Group
关键词: computational chemistry;EPA supercomputer;electronic descriptors
数据来源: Taylor
摘要:
Computational chemistry provides a means for the calculation or estimation of three-dimensional chemical structure, organization and analysis of chemical data, classification of industrial chemicals by structure and properties, prediction of toxicity, and identification of chemical structure. The development of the EPA National Environmental Supercomputer Center (NESC) in Bay City, Michigan, makes available to scientists in EPA Headquarters, the ability to perform advanced QSAR modeling. This provides the means to develop and apply QSAR models for chemicals acting by a variety of molecular mechanisms. The work makes possible improved programmatic support to the Office of Pollution Prevention and Toxics under the Toxic Substances Control Act and the Pollution Prevention Act.
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