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Protocol for hit-to-lead optimization of compounds by auto in silico ligand directing evolution (AILDE) approach

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成果类型:
期刊论文
作者:
Longcan Mei;Fengxu Wu;Gefei Hao*;Guangfu Yang(杨光富
通讯作者:
Gefei Hao
作者机构:
Key Laboratory of Pesticide & Chemical Biology, Ministry of Education, College of Chemistry, Central China Normal University, Wuhan 430079, China
International Joint Research Center for Intelligent Biosensor Technology and Health, Central China Normal University, Wuhan 430079, China
State Key Laboratory Breeding Base of Green Pesticide and Agricultural Bioengineering, Key Laboratory of Green Pesticide and Agricultural Bioengineering, Ministry of Education, Research and Development Center for Fine Chemicals, Guizhou University, Guiyang 550025, China
Collaborative Innovation Center of Chemical Science and Engineering, Tianjin 300072, China
[Guangfu Yang] Key Laboratory of Pesticide & Chemical Biology, Ministry of Education, College of Chemistry, Central China Normal University, Wuhan 430079, China<&wdkj&>International Joint Research Center for Intelligent Biosensor Technology and Health, Central China Normal University, Wuhan 430079, China<&wdkj&>Collaborative Innovation Center of Chemical Science and Engineering, Tianjin 300072, China
通讯机构:
[Gefei Hao] K
Key Laboratory of Pesticide & Chemical Biology, Ministry of Education, College of Chemistry, Central China Normal University, Wuhan 430079, China<&wdkj&>International Joint Research Center for Intelligent Biosensor Technology and Health, Central China Normal University, Wuhan 430079, China<&wdkj&>State Key Laboratory Breeding Base of Green Pesticide and Agricultural Bioengineering, Key Laboratory of Green Pesticide and Agricultural Bioengineering, Ministry of Education, Research and Development Center for Fine Chemicals, Guizhou University, Guiyang 550025, China
语种:
英文
期刊:
STAR Protocols
ISSN:
2666-1667
年:
2021
卷:
2
期:
1
页码:
100312
基金类别:
National Natural Science Foundation of China National Key Research and Development Program of China
机构署名:
本校为第一且通讯机构
院系归属:
化学学院
摘要:
Hit-to-lead (H2L) optimization is crucial for drug design, which has become an increasing concern in medicinal chemistry. A virtual screening strategy of auto in silico ligand directing evolution (AILDE) has been developed to yield promising lead compounds rapidly and efficiently. The protocol includes instructions for fragment compound library construction, conformational sampling by molecular dynamics simulation, ligand modification by fragment growing, as well as the binding free energy prediction. For complete details on the...

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