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Updated: Jul 25, 2025

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基于SELFIES的分子描述器,结构生成和反向QSAR/QSPR

Hiromasa Kaneko1

  • 1Department of Applied Chemistry, School of Science and Technology, Meiji University, 1-1-1 Higashi-Mita, Tama-ku, Kawasaki, Kanagawa 214-8571, Japan.

ACS omega
|June 26, 2023
PubMed
概括

本研究引入了用于强大的分子设计的自我引用嵌入字符串 (SELFIES),使得分子描述符和结构之间直接一对一的映射成为成功的反向定量结构-活动关系 (QSAR) 和定量结构-属性关系 (QSPR) 建模.

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