DOI: 10.1002/wcms.1680 ISSN: 1759-0876

ChemTSv2: Functional molecular design using de novo molecule generator

Shoichi Ishida, Tanuj Aasawat, Masato Sumita, Michio Katouda, Tatsuya Yoshizawa, Kazuki Yoshizoe, Koji Tsuda, Kei Terayama
  • Materials Chemistry
  • Computational Mathematics
  • Physical and Theoretical Chemistry
  • Computer Science Applications
  • Biochemistry


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.

This article is categorized under:

Data Science > Databases and Expert Systems

Data Science > Artificial Intelligence/Machine Learning

Data Science > Computer Algorithms and Programming

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