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首页> 外文期刊>Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems >Quantum mechanical origin of QSAR:theory and applications
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Quantum mechanical origin of QSAR:theory and applications

机译：QSAR的量子力学起源：理论与应用

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In this paper,search is carried out on how to develop the formalism where quantum similarity measures (QSM) become a natural product of the theoretical framework.This fact is later used to establish a fundamental connection between quantum theory and QSAR,whichis analysed in turn within the realm of discrete quantum cjhemistry.In order to perform such a task,several theoretical tools are revised in aprevious step.The first section is devoted to construct the concept of tagged set.Next,the definition of quantum object (QO) is clarified by means of ideas from a quantum theory background and the previous tagged set formalism.In the definition of QO,density functions (DF) play a fundamental role and a possible simplified mathematical picture is presented.On the road to prepare the problem solving tools,convex sets result to be prominent,and the notion of vector semispace appears as a consequence.The transformation rule,a device to connect wavefunctions with DF,is defined in a new step.Various products of this preliminary discussion are described,among others the concept of kinetic energy and other observable distributions.QSM as a source of discrete representation of molecular structures is made evident in this context.Further theoretical development intends to study discfretisation,the transformation of infinite dimensional functional spaces into n-dimensional ones.This result adds new perspectives to the discrete representation of QO,because it (a) provides a source of new QO descriptors,like a generalisation of scalar product and new similarity indices,(b) describes the QSPR theoretical backgreound enabling the construction of the adequate mathematical tools in order to discuss connected problems (limitations of linear models,tuned-QSAR,p-valued classification of QO,among others),(c) allows the construction of sound and general alternatives of Hammet's #sigma# or log P parameters,All the steps above summarised are completed and illustrated,when possible,with praction examples and visualisation pictures.
机译：本文研究了如何发展形式主义，其中量子相似性度量（QSM）成为理论框架的自然产物。这一事实随后被用于建立量子理论与QSAR之间的基本联系，然后对其进行分析。为了完成这一任务，在先前的步骤中修改了一些理论工具。第一部分致力于构造标记集的概念。其次，阐明了量子对象（QO）的定义。借助量子理论背景下的思想和先前的标记集形式主义。在QO的定义中，密度函数（DF）起着基本作用，并给出了可能的简化数学图。在准备解决问题​​的工具的道路上，凸集的结果显着，向量半空间的概念也随之出现。在新的步骤中定义了变换规则，即将波函数与DF连接的设备。本文描述了这一初步讨论的产品，以及动能和其他可观察到的分布的概念。在这种情况下，QSM作为分子结构离散表示的来源变得很明显。进一步的理论发展旨在研究离散化，无穷大的变换维功能空间转换为n维空间。此结果为QO的离散表示增加了新的视角，因为（a）提供了新的QO描述符的来源，如标量积和新的相似性索引的概括，（b）描述了QSPR理论背景可以构建足够的数学工具来讨论相关的问题（线性模型的局限性，QSAR调谐，QO的p值分类等），（c）可以构建合理的和通用的替代方案Hammet的＃sigma＃或log P参数，如果可能，请认真完成并举例说明以上所有步骤示例和可视化图片。

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