{"title":"ChemTSv2: Functional molecular design using de novo molecule generator","authors":"Shoichi Ishida, Tanuj Aasawat, Masato Sumita, Michio Katouda, Tatsuya Yoshizawa, Kazuki Yoshizoe, Koji Tsuda, Kei Terayama","doi":"10.1002/wcms.1680","DOIUrl":null,"url":null,"abstract":"<p>Designing functional molecules is the prerogative of experts who have advanced knowledge and experience in their fields. To democratize automatic molecular design for both experts and nonexperts, we introduce a generic open-sourced framework, ChemTSv2, to design molecules based on a de novo molecule generator equipped with an easy-to-use interface. Besides, ChemTSv2 can easily be integrated with various simulation packages, such as Gaussian 16 package, and supports a massively parallel exploration that accelerates molecular designs. We exhibit the potential of molecular design with ChemTSv2, including previous work, such as chromophores, fluorophores, drugs, and so forth. ChemTSv2 contributes to democratizing inverse molecule design in various disciplines relevant to chemistry.</p><p>This article is categorized under:\n </p>","PeriodicalId":236,"journal":{"name":"Wiley Interdisciplinary Reviews: Computational Molecular Science","volume":"13 6","pages":""},"PeriodicalIF":16.8000,"publicationDate":"2023-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Wiley Interdisciplinary Reviews: Computational Molecular Science","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/wcms.1680","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 1
Abstract
Designing functional molecules is the prerogative of experts who have advanced knowledge and experience in their fields. To democratize automatic molecular design for both experts and nonexperts, we introduce a generic open-sourced framework, ChemTSv2, to design molecules based on a de novo molecule generator equipped with an easy-to-use interface. Besides, ChemTSv2 can easily be integrated with various simulation packages, such as Gaussian 16 package, and supports a massively parallel exploration that accelerates molecular designs. We exhibit the potential of molecular design with ChemTSv2, including previous work, such as chromophores, fluorophores, drugs, and so forth. ChemTSv2 contributes to democratizing inverse molecule design in various disciplines relevant to chemistry.
期刊介绍：
Computational molecular sciences harness the power of rigorous chemical and physical theories, employing computer-based modeling, specialized hardware, software development, algorithm design, and database management to explore and illuminate every facet of molecular sciences. These interdisciplinary approaches form a bridge between chemistry, biology, and materials sciences, establishing connections with adjacent application-driven fields in both chemistry and biology. WIREs Computational Molecular Science stands as a platform to comprehensively review and spotlight research from these dynamic and interconnected fields.
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