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Mol-CycleGAN: a generative model for molecular optimization

Designing a molecule with desired properties is one of the biggest challenges in drug development, as it requires optimization of chemical compound structures with respect to many complex properties. To improve the compound design process, we introduce Mol-CycleGAN—a CycleGAN-based model that genera...

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Publicado en:J Cheminform
Autores principales: Maziarka, Łukasz, Pocha, Agnieszka, Kaczmarczyk, Jan, Rataj, Krzysztof, Danel, Tomasz, Warchoł, Michał
Formato: Artigo
Lenguaje:Inglês
Publicado: Springer International Publishing 2020
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC6950853/
https://ncbi.nlm.nih.gov/pubmed/33431006
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-019-0404-1
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