A neural device for searching direct correlations between structures and properties of chemical compounds
A neural device for searching direct correlations between structures and properties of chemical compounds
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DOI：
10.1021/ci940128y
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发表时间：
1997-07-01
期刊：
影响因子：
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通讯作者：
Zefirov, NS
中科院分区：
文献类型：
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作者：
Baskin, II;Palyulin, VA;Zefirov, NS
一个计划的神经设备，用于搜索有机化合物的结构和性质之间的直接相关性，而无需初步计算的分子描述符（这是不变的相对于重新编号的分子中的原子）的建议。通过神经装置的结构确保了分子中重新编号原子的性质的不变性，神经装置的结构是通过与生物视觉系统类比而构造的。在几个实例上测试了神经装置的模型软件。该设备的描述性和预测性能是可比的，甚至克服了使用分子描述符，如拓扑指数和子结构描述符，特别是用于分析异构数据集，包括无机化合物的性能。神经装置可以有利地用于当更传统的方法不能工作或还没有设计出"好"的分子描述符的情况下。
A scheme of a neural device intended for searching direct correlations between structures and properties of organic compounds without preliminary computation of molecular descriptors (that are invariant with respect to renumbering atoms in a molecule) is suggested. The invariance of a property with respect to renumbering atoms in a molecule is ensured by the architecture of the neural device, which is constructed by analogy with biological vision systems. A model software of the neural device was tested on several examples. The descriptive and predictive performances of the device are shown to be comparable and even overcome the performances of using molecular descriptors, such as topological indexes and substructural descriptors, especially for analyzing heterogeneous data sets including inorganic compounds. The neural device can be advantageously used in the cases when more traditional approaches fail to work or ''good'' molecular descriptors have not been devised yet.