https://scholars.lib.ntu.edu.tw/handle/123456789/638850
標題: | MARS Plus: An Improved Molecular Design Tool for Complex Compounds Involving Ionic, Stereo, and Cis-Trans Isomeric Structures | 作者: | Huang, Chen Hsuan SHIANG-TAI LIN |
公開日期: | 25-十二月-2023 | 卷: | 63 | 期: | 24 | 來源出版物: | Journal of Chemical Information and Modeling | 摘要: | MARS (Molecular Assembling and Representation Suite) (Hsu et al. J. Chem. Inf. Model. 2019, 59, 3703-3713) is a toolbox for the molecular design of organic molecules. MARS uses integer arrays to represent the elements and connectivity between elements of a molecule. It provides a collection of operations to manipulate the elemental composition and connectivity of a molecule (or a pair of molecules), enabling the creation of novel chemical compounds. In this work, the original MARS is extended to handle complex molecular structures, including geometric (cis-trans) isomers, stereo isomers, cyclic compounds, and ionic species. The extended version of MARS, referred to as MARS+, has a more comprehensive coverage of the chemical space and therefore can explore molecules with a greater chemical and physical diversity. Compared to other molecular design tools, MARS+ is designed to perform all possible manipulations on a given molecule or a pair of molecules. Molecular structure manipulation can be conducted in either a controlled or a random fashion. Furthermore, every structure manipulation has a counterpart so that the operation can be reversed. Nearly any possible chemical structure can be generated with MARS+ via a combination of molecular operations. The capabilities of MARS+ are examined by the design of new ionic liquids (ILs). The results show that MARS+ is a useful tool for computer-aided molecular design (CAMD) and molecular structure enumeration. |
URI: | https://scholars.lib.ntu.edu.tw/handle/123456789/638850 | ISSN: | 15499596 | DOI: | 10.1021/acs.jcim.3c01745 |
顯示於: | 化學工程學系 |
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