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Discovery of potent LRRK2 inhibitors by ensemble virtual screening strategy and bioactivity evaluation Journal article
Gong, Xiaoqing, Li, Shuli, Huang, Junli, Tan, Shuoyan, Zhang, Qianqian, Tian, Yanan, Li, Qin, Wang, Lingling, Tong, Henry H.Y., Yao, Xiaojun, Chen, Chunxia, Lee, Simon Ming Yuen, Liu, Huanxiang. Discovery of potent LRRK2 inhibitors by ensemble virtual screening strategy and bioactivity evaluation[J]. European Journal of Medicinal Chemistry, 2024, 279, 116812.
Authors:  Gong, Xiaoqing;  Li, Shuli;  Huang, Junli;  Tan, Shuoyan;  Zhang, Qianqian; et al.
Favorite | TC[WOS]:0 TC[Scopus]:0  IF:6.0/6.1 | Submit date：2024/10/10
Fingerprint  Lrrk2  Molecular Docking  Pharmacophore  Virtual Screening  Zebrafish  
Molecular dynamics simulations reveal the disruption mechanism of a 2,4-thiazolidinedione derivative C30 against tau hexapeptide (PHF6) oligomer Journal article
Liu, Hongli, Zhong, Haiyang, Liu, Huanxiang, Yao, Xiaojun. Molecular dynamics simulations reveal the disruption mechanism of a 2,4-thiazolidinedione derivative C30 against tau hexapeptide (PHF6) oligomer[J]. Proteins: Structure, Function and Bioinformatics, 2022, 90(1), 142-154.
Authors:  Liu, Hongli;  Zhong, Haiyang;  Liu, Huanxiang;  Yao, Xiaojun
Favorite | TC[WOS]:5 TC[Scopus]:5  IF:3.2/2.8 | Submit date：2023/01/30
2,4-thiazolidinedione Derivative  Mm-gbsa  Molecular Dynamics Simulation  Phf6  Tau  
The prediction of protein–ligand unbinding for modern drug discovery Journal article
Zhang, Qianqian, Zhao, Nannan, Meng, Xiaoxiao, Yu, Fansen, Yao, Xiaojun, Liu, Huanxiang. The prediction of protein–ligand unbinding for modern drug discovery[J]. Expert Opinion on Drug Discovery, 2021, 17(2), 191-205.
Authors:  Zhang, Qianqian;  Zhao, Nannan;  Meng, Xiaoxiao;  Yu, Fansen;  Yao, Xiaojun; et al.
Favorite | TC[WOS]:11 TC[Scopus]:13  IF:6.0/6.6 | Submit date：2023/01/30
Binding Free Energy  Dissociation Rate Constant  Enhanced Sampling Methods  Machine Learning  Molecular Dynamic Simulation  Protein–ligand Unbinding  Residence Time  Unbinding Pathways