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首页> 外文期刊>Journal of pharmaceutical sciences. >Implementing molecular connectivity theory, a basic tool in modeling drugs.
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Implementing molecular connectivity theory, a basic tool in modeling drugs.

机译：实施分子连通性理论，这是药物建模的基本工具。

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The concepts of chain graph, general graph, and complete graph have been used to implement the graph framework of molecular connectivity (MC) theory. Some concepts of this theory have been addressed using "external" theoretical concepts belonging mostly to quantum or structural chemistry, with no direct counterpart in graph theory. Thus, while the concept of chain graph can be used to tackle the cis-trans isomerism problem, the concept of pseudograph, or general graph can be used to tackle the description of the sigma-, pi-, and nonbonding n-electrons. The concept of complete graph can instead be used to tackle the electron core problem of the atoms of a molecule. Graph concepts can also be used to tackle the problem of the hydrogen contribution in hydrogen depleted graphs, which are encoded by the aid of a perturbation parameter, which differentiates between compounds with similar hydrogen-suppressed chemical graphs, like the graphs of CH(3)F and BH(2)F. These concepts have allowed redesign of a central parameter of MC theory, the valence delta, giving MC indices with improved model quality as exemplified here with different properties for each treated topic.
机译：链图，一般图和完整图的概念已用于实现分子连通性（MC）理论的图框架。已经使用主要属于量子化学或结构化学的“外部”理论概念解决了该理论的某些概念，而图论中没有直接对应的概念。因此，虽然链图的概念可用于解决顺反异构现象，但伪图或通用图的概念可用于解决σ，π和非键合n电子的描述。完全图的概念可以替代地用于解决分子原子的电子核问题。图的概念也可以用于解决贫氢图中氢贡献的问题，该图借助微扰参数进行编码，该微扰参数可区分具有相似氢抑制化学图的化合物，例如CH（3）的图F和BH（2）F。这些概念允许重新设计MC理论的中心参数，即价数三角，从而为MC索引提供了改善的模型质量，如此处所示，其中每个治疗主题的属性都不同。

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