"Maizo"-chemistry Project: toward Molecular- and Reaction Discovery from Quantum Mechanical Global Reaction Route Mappings
"Maizo"-chemistry Project: toward Molecular- and Reaction Discovery from Quantum Mechanical Global Reaction Route Mappings
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“Maizo”化学项目：从量子力学全局反应路线图发现分子和反应
DOI：
10.2477/jccj.2015-0048
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
K. Ohno
中科院分区：
文献类型：
--
作者：
Hiroko Satoh;Tomohiro Oda;K. Nakakoji;T. Uno;S. Iwata;K. Ohno
我们已经启动了一个名为“Maizo”的化学项目，旨在基于量子力学全局反应路径映射的大数据进行分子和反应的发现。全局反应数据包括平衡结构（EQs）、解离通道（dc）和过渡结构（ts），这些数据是采用GRRM （global reaction route mapping）方法在势能面上进行全局搜索自动计算得到的。应用于分子和合成设计是该项目的重要组成部分。机器学习和可视化技术以及化学信息学方法对于从大的反应数据空间中获取有用的信息至关重要。我们在这里描述一个软件系统，RMapViewer，我们开发了它来可视化和分析GRRM输出。
We have launched a project called "Maizo"-chemistry, which is aimed toward molecular-and reaction discovery based on big data of quantum mechanical global reaction route mappings. The global reaction data includes equilibrium structures (EQs), dissociation channels (DCs), and transition structures (TSs), which are automatically calculated by a global search on a potential energy surface using the GRRM (global reaction route mapping) method. Applications to molecular-and synthesis design are an important part of the project. Machine learning and visualization techniques as well as chemoinformatics methods are essential to acquire useful information from the large reaction data space. We describe here a software system, RMapViewer, which we have developed to visualize and analyze the GRRM outputs.