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Identification of the VP37 pocket of monkeypox virus as a promising target for pan-orthopoxvirus inhibitors through virtual screening and antiviral assays 期刊论文
EMERGING MICROBES & INFECTIONS, 2024, 卷号: 13, 期号: 1, 页码: 4
作者:  Huo, Shuting;  Wu, Leyun;  Huang, Baoying;  Liu, Nan;  Sun, Jiewei;  Ye, Fei;  Deng, Yao;  Chen, Jing;  Gong, Likun;  Zhu, Weiliang;  Xu, Zhijian;  Tan, Wenjie
收藏  |  浏览/下载：393/0  |  提交时间：2024/08/22
TRIP13-a potential drug target in cancer pharmacotherapy 期刊论文
BIOORGANIC CHEMISTRY, 2024, 卷号: 151, 页码: 11
作者:  Bunu, Samuel Jacob;  Cai, Haiyan;  Wu, Leyun;  Zhang, Hui;  Zhou, Zhaoyin;  Xu, Zhijian;  Shi, Jumei;  Zhu, Weiliang
收藏  |  浏览/下载：59/0  |  提交时间：2024/09/26
AAA plus ATPase  TRIP13  Cancer  Drug target  Small-molecule inhibitors  
Unexpected effect of halogenation on the water solubility of small organic compounds 期刊论文
Computers in biology and medicine, 2024, 卷号: 172, 页码: 108209
作者:  Zhang, Jianfang;  Gulyas, Kinga Virag;  Li, Jintian;  Ma, Minfei;  Zhou, Liping;  Wu, Leyun;  Xiong, Ruisheng;  Erdelyi, Mate;  Zhu, Weiliang;  Xu, Zhijian
收藏  |  浏览/下载：8/0  |  提交时间：2025/06/04
Impact of Halogen Bonds on Protein-Peptide Binding and Protein Structural Stability Revealed by Computational Approaches 期刊论文
JOURNAL OF MEDICINAL CHEMISTRY, 2024, 页码: 11
作者:  Li, Jintian;  Zhou, Liping;  Han, Zijian;  Wu, Leyun;  Zhang, Jianfang;  Zhu, Weiliang;  Xu, Zhijian
收藏  |  浏览/下载：44/0  |  提交时间：2024/05/07
D3Rings: A Fast and Accurate Method for Ring System Identification and Deep Generation of Drug-Like Cyclic Compounds 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2024, 卷号: 64, 期号: 3, 页码: 724-736
作者:  Ma, Minfei;  Zhang, Xinben;  Zhou, Liping;  Han, Zijian;  Shi, Yulong;  Li, Jintian;  Wu, Leyun;  Xu, Zhijian;  Zhu, Weiliang
收藏  |  浏览/下载：67/0  |  提交时间：2024/03/13
Discovery of zolinium TSG1180 as a novel agonist of transgelin-2 for treating asthma 期刊论文
Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie, 2023, 卷号: 167, 页码: 115556
作者:  Yuan, Hong-Kai;  Li, Bo;  Wu, Leyun;  Wang, Xue-Ling;  Lv, Zhi-Ying;  Liu, Zhikai;  Xu, Zhijian;  Lu, Jin;  Chen, Cai-Tao;  Yang, Yong-Qing;  Zhu, Weiliang;  Yin, Lei-Miao
收藏  |  浏览/下载：41/0  |  提交时间：2024/03/26
Active learning  Consensus labelling  Eye irritation  Serious eye damage  Structural alerts  
D3CARP: a comprehensive platform with multiple-conformation based docking, ligand similarity search and deep learning approaches for target prediction and virtual screening 期刊论文
COMPUTERS IN BIOLOGY AND MEDICINE, 2023, 卷号: 164, 页码: 8
作者:  Shi, Yulong;  Zhang, Xinben;  Yang, Yanqing;  Cai, Tingting;  Peng, Cheng;  Wu, Leyun;  Zhou, Liping;  Han, Jiaxin;  Ma, Minfei;  Zhu, Weiliang;  Xu, Zhijian
收藏  |  浏览/下载：75/0  |  提交时间：2023/10/17
Target prediction  Virtual screening  Molecular docking  Ligand similarity search  Deep learning  
Preferred microenvironments of halogen bonds and hydrogen bonds revealed using statistics and QM/MM calculation studies 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 卷号: 25, 期号: 26, 页码: 17692-17699
作者:  Zhou, Liping;  Li, Jintian;  Shi, Yulong;  Wu, Leyun;  Zhu, Weiliang;  Xu, Zhijian
收藏  |  浏览/下载：63/0  |  提交时间：2023/10/17
Molecular dynamics study on the behavior and binding mechanism of target protein Transgelin-2 with its agonist TSG12 for anti-asthma drug discovery 期刊论文
COMPUTERS IN BIOLOGY AND MEDICINE, 2023, 卷号: 153, 页码: 7
作者:  Wu, Leyun;  Wang, Guangpu;  Zhou, Liping;  Mo, Mengxia;  Shi, Yulong;  Li, Bo;  Yin, Leimiao;  Zhao, Qiang;  Yang, Yongqing;  Wu, Chengkun;  Xu, Zhijian;  Zhu, Weiliang
收藏  |  浏览/下载：69/0  |  提交时间：2023/04/10
Pharmaceutical sciences  Molecular dynamics simulation  Free energy calculation  Asthma  Target protein  Transgelin-2  Agonist  
Exploring the Binding Affinity and Mechanism between ACE2 and the Trimers of Delta and Omicron Spike Proteins by Molecular Dynamics Simulation and Bioassay 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2022, 页码: 11
作者:  Zhou, Liping;  Liu, Tingting;  Mo, Mengxia;  Shi, Yulong;  Wu, Leyun;  Li, Yishui;  Qin, Qiuping;  Zhu, Weiliang;  Wu, Chengkun;  Gong, Likun;  Xu, Zhijian
收藏  |  浏览/下载：91/0  |  提交时间：2022/11/11
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