基于片段的定量构效关系和多维定量构效关系方法的最新进展。
Recent advances in fragment-based QSAR and multi-dimensional QSAR methods.
机构信息
Department of Computational Biology, School of Medicine, University of Pittsburgh, Pittsburgh, PA 15260, USA; E-Mail:
出版信息
Int J Mol Sci. 2010 Oct 8;11(10):3846-66. doi: 10.3390/ijms11103846.
This paper provides an overview of recently developed two dimensional (2D) fragment-based QSAR methods as well as other multi-dimensional approaches. In particular, we present recent fragment-based QSAR methods such as fragment-similarity-based QSAR (FS-QSAR), fragment-based QSAR (FB-QSAR), Hologram QSAR (HQSAR), and top priority fragment QSAR in addition to 3D- and nD-QSAR methods such as comparative molecular field analysis (CoMFA), comparative molecular similarity analysis (CoMSIA), Topomer CoMFA, self-organizing molecular field analysis (SOMFA), comparative molecular moment analysis (COMMA), autocorrelation of molecular surfaces properties (AMSP), weighted holistic invariant molecular (WHIM) descriptor-based QSAR (WHIM), grid-independent descriptors (GRIND)-based QSAR, 4D-QSAR, 5D-QSAR and 6D-QSAR methods.
本文概述了最近开发的二维（2D）基于片段的定量构效关系（QSAR）方法以及其他多维方法。特别是，我们介绍了最近基于片段的 QSAR 方法，如基于片段相似性的 QSAR（FS-QSAR）、基于片段的 QSAR（FB-QSAR）、全息 QSAR（HQSAR）和优先级片段 QSAR，以及 3D 和 nD-QSAR 方法，如比较分子场分析（CoMFA）、比较分子相似性分析（CoMSIA）、拓扑分子 CoMFA（Topomer CoMFA）、自组织分子场分析（SOMFA）、比较分子力矩分析（COMMA）、分子表面性质的自相关（AMSP）、加权整体不变分子（WHIM）描述符基于 QSAR（WHIM）、网格独立描述符（GRIND）基于 QSAR、4D-QSAR、5D-QSAR 和 6D-QSAR 方法。
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