Deep scaffold hopping with multimodal transformer neural networks

Deep scaffold hopping with multimodal transformer neural networks

Abstract Scaffold hopping is a central task of modern medicinal chemistry for rational drug design, which aims to design molecules of novel scaffolds sharing similar target biological activities toward known hit molecules. Traditionally, scaffolding hopping depends on searching databases of availabl...

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Autores principales: Shuangjia Zheng, Zengrong Lei, Haitao Ai, Hongming Chen, Daiguo Deng, Yuedong Yang
Formato: article
Lenguaje:EN
Publicado: BMC 2021
Materias:
Deep learning
Drug design
Scaffold hopping
Molecular optimization
Transformer neural network
Information technology
T58.5-58.64
Chemistry
QD1-999
Acceso en línea:https://doaj.org/article/c9a4a58e594a43799741bcdab9961ad1
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https://doaj.org/article/c9a4a58e594a43799741bcdab9961ad1

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