Enumerating molecules
Enumerating molecules
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DOI：
10.1002/0471720895.ch3
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发表时间：
2005-01-01
期刊：
影响因子：
--
通讯作者：
Roe, D
中科院分区：
文献类型：
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作者：
Faulon, JL;Visco, DP;Roe, D
第三章介绍了分子计数这一重要而又晦涩的话题。枚举意味着两件事：第一个单独列出事物，一个接一个，第二个确定事物的数量或计数;化学中枚举的两个方面都由这些作者描述。枚举法最重要的应用是结构确定。但对于其他应用，如分子设计，特别是随着组合技术的出现，枚举也需要构建虚拟库，测试假设，并优化实验的核心作用。作者开始描述枚举是如何完成的。介绍了图论和依赖于它的算法。计数的标记和未标记的图表，特别注意波利亚的定理，显示读者如何确定的数量异构体的分子式。无环化合物的异构体的数目（包括可能的立体异构体的数目）、苯环的数目和分子笼（富勒烯和纳米管）的数目是作者提供的例子。基本定义用于计数，列举和样品分子，充满了简单的例子，为新手学习。在本章的第二部分，作者回顾了分子计数的实际应用，并为读者提供了相关技术和现有代码的指针。特别是，一个特定的分子系列的异构体的数量，流行的结构解析代码进行审查，计算机辅助结构解析的成功调查，并建立结构枚举和组合库设计之间的联系。本章包括：枚举分子：为什么枚举分子：如何从图论到化学计数结构：有多少异构体癸烷？列举结构：有没有任何异构体的癸烷有七个甲基？枚举标记和未标记图枚举分子采样结构：具有最高沸点的癸烷异构体是什么？标记和未标记图的采样分子的采样分子的计数：有什么用途？化学信息结构解析组合库设计反QSAR分子设计结论和未来方向鸣谢参考文献
Chapter 3 introduces the important but obscure topic of enumerating molecules. Enumeration means two things: first to list things separately, one by one and second to determine the number of, or to count things; both aspects of enumeration in chemistry are described by these authors. The foremost application of enumeration is in structure determination. But for other applications such as in molecular design, especially with the advent of combinatorial technologies, enumeration also takes a central role for constructing virtual libraries, testing hypotheses, and for optimization of experiments. The authors begin by describing how enumeration is accomplished. Graph theory and algorithms that rely on it are introduced. The counting of labeled and unlabeled graphs, with particular attention to Pólya's theorem, show the reader how to determine the number of isomers given a molecular formula. The number of isomers of acyclic compounds (including the possible number of stereoisomers), the number of benzenoids and the number of molecular cages (fullerenes and nanotubes) are examples provided by the authors. Elementary definitions used to count, enumerate and sample molecules are presented, replete with simple examples for the novice to study. In the second part of the chapter the authors review the practical applications of molecular enumeration and give the reader pointers to relevant techniques and existing codes. In particular, the number of isomers for a specific molecular series is given, popular structure elucidation codes are reviewed, computer‐aided structure‐elucidation successes are surveyed, and the connections between structure enumeration and combinatorial library design are established. The chapter consists of:Enumerating Molecules: WhyEnumerating Molecules: HowFrom Graph Theory to ChemistryCounting Structures: How Many Isomers Has Decane?Enumerating Structures: Are There any Isomers of Decane Having Seven Methyl Groups?Enumerating Labeled and Unlabeled GraphsEnumerating MoleculesSampling Structures: What is the Decane Isomer With the Highest Boiling Point?Sampling Labeled and Unlabeled GraphsSampling MoleculesEnumerating Molecules: What are the Uses?Chemical InformationStructure ElucidationCombinatorial Library DesignMolecular Design with Inverse‐QSARConclusion and Future DirectionsAcknowledgmentsReferences