Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion

Abstract In the process of drug discovery, the optimization of lead compounds has always been a challenge faced by pharmaceutical chemists. Matched molecular pair analysis (MMPA), a promising tool to efficiently extract and summarize the relationship between structural transformation and property ch...

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Autores principales: Zi-Yi Yang, Li Fu, Ai-Ping Lu, Shao Liu, Ting-Jun Hou, Dong-Sheng Cao
Formato: article
Lenguaje:EN
Publicado: BMC 2021
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Acceso en línea:https://doaj.org/article/6518b43b466d4318a475069b8464fedd
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