原子映射的比较

IF 2.9 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Marcos González Laffitte, Nora Beier, Nico Domschke, Peter F. Stadler
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引用次数: 0

摘要

从educt/product对中计算出可靠的、化学正确的原子图已经成为化学信息学中的一个难题,因为化学正确的解不一定是组合公式(如最大公共子图问题)的最优解。因此,在广泛的基准研究中,相互竞争的模型被设计出来并进行了比较。然而,由于产品和产品之间的同构,当给定的产品/产品对的两个原子映射相同时,它不是立即明显的。本文形式化了原子映射的等价性,并证明了原子映射的等价性反过来等价于标记辅助图的同构性。特别地,我们证明了Fujita的假想过渡状态可以用于此目的。数值实验证明了该方法的可行性。简要讨论了子图匹配等价性的推广、双推图变换规则和多步反应机理。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Comparison of Atom Maps
The computation of reliable, chemically correct atom maps from educt/product pairs has turned out to be a difficult problem in cheminformatics because the chemically correct solution is not necessarily an optimal solution for combinatorial formulations such as maximum common subgraph problems. As a consequence, competing models have been devised and compared in extensive benchmarking studies. Due to isomorphisms among products and educts it is not immediately obvious, however, when two atom maps for a given educt/product pairs are the same. We formalize here the equivalence of atom maps and show that equivalence of atom maps is in turn equivalent to the isomorphism of labeled auxiliary graphs. In particular, we demonstrate that Fujita's Imaginary Transition State can be used for this purpose. Numerical experiments show that practical feasibility. Generalizations to the equivalence of subgraph matches, double pushout graph transformation rules, and mechanisms of multi-step reactions are discussed briefly.
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来源期刊
CiteScore
4.40
自引率
26.90%
发文量
71
审稿时长
2 months
期刊介绍: MATCH Communications in Mathematical and in Computer Chemistry publishes papers of original research as well as reviews on chemically important mathematical results and non-routine applications of mathematical techniques to chemical problems. A paper acceptable for publication must contain non-trivial mathematics or communicate non-routine computer-based procedures AND have a clear connection to chemistry. Papers are published without any processing or publication charge.
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