定量构效关系的展望：计算机化学与模式识别
Perspectives in QSAR: computer chemistry and pattern recognition.
作者信息
Hyde R M, Livingstone D J
机构信息
Department of Physical Sciences, Wellcome Research Laboratories, Beckenham, Kent, U.K.
出版信息
J Comput Aided Mol Des. 1988 Jul;2(2):145-55. doi: 10.1007/BF01532089.
PMID:3199154
Abstract
Computer chemistry allows a detailed description of properties for a wide range of molecular environments. In these respects it offers substantial benefits to the QSAR (Quantitative Structure Activity Relationship) analyst. Problems associated with the resulting wide data matrices are, it is proposed, amenable to solution through multivariate 'pattern recognition' techniques.
摘要
计算机化学能够对各种分子环境的性质进行详细描述。在这些方面，它为定量构效关系（QSAR）分析人员带来了巨大的益处。本文提出，与由此产生的广泛数据矩阵相关的问题可以通过多元“模式识别”技术来解决。
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