检索结果-南通市图书馆

Free energy perturbation(FEP)-guided scaffold hopping

Acta Pharmaceutica Sinica B 2022年第3期12卷 1351-1362页

作者： Deyan Wu Xuehua Zheng Runduo Liu Zhe Li Zan Jiang Qian Zhou Yue Huang Xu-Nian Wu Chen Zhang Yi-You Huang Hai-Bin Luo School of Pharmaceutical Sciences Hainan UniversityHaikou 570228China School of Pharmaceutical Sciences Sun Yat-sen UniversityGuangzhou 510006China School of Pharmaceutical Sciences Guangzhou Medical UniversityGuangzhou 511436China

scaffold hopping refers to computer-aided screening for active compounds with different structures against the same receptor to enrich privileged scaffolds,which is a topic of high interest in organic and medicinal ***,most approaches cannot efficiently predict the potency level of candidates after scaffold ***,we identified potent PDE5 inhibitors with a novel scaffold via a free energy perturbation(FEP)-guided scaffold-hopping strategy,and FEP shows great advantages to precisely predict the theoretical binding potenciesΔGFEPbetween ligands and their target,which were more consistent with the experimental binding potenciesΔGEXP(the mean absolute deviations|ΔGFEP-ΔGEXP|scaffold hopping strategy for potent inhibitor discovery with a novel scaffold,implying that it will have a variety of future applications in rational molecular design and drug discovery.

关键词： Free energy perturbation scaffold hopping Privileged scaffolds Drug discovery Binding potencies Molecular design PDE5 inhibitors Pulmonary arterial hypertension

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Discovery of pteridin-7（8H）-one-based Irreversible Inhibitors targeting Epidermal Growth Factor Receptor（EGFR） Kinase T790M/L858R mutant

Discovery of pteridin-7（8H）-one-based Irreversible Inhibit...

引用

第八届全国化学生物学学术会议

作者： Wei Zhou Xiaofeng Liu Zhengchao Tu Lianwen Zhang Fang Bai Zhenjiang Zhao Yufang Xu Ke Ding Honglin Li Shanghai Key Laboratory of New Drag Design East China University of Science & Technology Key Laboratory of Regenerative Biology and Institute of Chemical Biology Guangzhou Institutes of Biomedicine and HealthChinese Academy of Sciences

＜正＞The EGFR T790M variant is an important mutation resulting in approximately 50%of the clinically acquired resistance to approved EGFR inhibitors,such as gefitinib and ***,a lack of novel scaffolds to target this important mutant remains a challenge in EGFR-targeted cancer *** with our previously reported pyfimidine-based EGFR inhibitor,an efficient molecular 3D similarity calculation method,SHAFTS,was used to search the open NCI database for novel EGFR inhibitor scaffolds.A novel pteridin-7（8H）-one scaffold was found to be

关键词： 3D molecular similarity scaffold hopping Epidermal growth factor receptor Irreversible inhibitors

来源： cnki会议评论

在线全文

cnki会议

学校读者我要写书评

暂无评论

欢迎您,

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

请选择保存的检索档案：

请选择收藏分类：

通借通还

欢迎您,

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：