3CLpro inhibitors: DEL-based molecular generation

3CLpro inhibitors: DEL-based molecular generation

Molecular generation (MG) via machine learning (ML) has speeded drug structural optimization, especially for targets with a large amount of reported bioactivity data. However, molecular generation for structural optimization is often powerless for new targets. DNA-encoded library (DEL) can generate...

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Bibliographic Details
Main Authors: Feng Xiong, Honggui Xu, Mingao Yu, Xingyu Chen, Zhenmin Zhong, Yuhan Guo, Meihong Chen, Huanfang Ou, Jiaqi Wu, Anhua Xie, Jiaqi Xiong, Linlin Xu, Lanmei Zhang, Qijian Zhong, Liye Huang, Zhenwei Li, Tianyuan Zhang, Feng Jin, Xun He
Format: Article
Language:English
Published: Frontiers Media S.A. 2022-12-01
Series:Frontiers in Pharmacology
Subjects:
del
machine learning
molecule generation
3C-like protease
transfer learning
Online Access:https://www.frontiersin.org/articles/10.3389/fphar.2022.1085665/full

Internet

https://www.frontiersin.org/articles/10.3389/fphar.2022.1085665/full

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