Quantitative Structure-Activity Relationships (QSARs) for Materials Science
Quantitative Structure-Activity Relationships (QSARs) for Materials Science
复制标题
材料科学的定量构效关系 (QSAR)
DOI：
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发表时间：
2001
期刊：
影响因子：
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通讯作者：
Xiang Li
中科院分区：
文献类型：
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作者：
K. Rajan;C. Suh;A. Rajagopalan;Xiang Li
材料科学中的组合合成和“人工智能”领域仍处于起步阶段。为了开发和加速新材料和工艺的发现策略，需要将组合合成的实验方面与基于信息的材料设计的计算方面相结合。在生物学和有机化学中，这已经通过开发有助于在分子水平上指定“定量结构-活性关系”的描述符来实现。如果材料科学也采用这些策略，则需要类似的“QSAR”框架。在本文中，我们概述了一些方法，可以奠定基础的QSAR在材料科学。
The field of combinatorial synthesis and “artificial intelligence” in materials science is still in its infancy. In order to develop and accelerated strategy in the discovery of new materials and processes, requires the need to integrate both the experimental aspects of combinatorial synthesis with the computational aspects of information based design of materials. In biology and organic chemistry, this has been accomplished by developing descriptors which help to specify “quantitative structure- activity relationships” at the molecular level. If materials science is to adopt these strategies as well, a similar framework of “QSARs” is required. In this paper, we outline some approaches that can lay the foundations for QSARs in materials science.