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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  
Predicting complexation performance between cyclodextrins and guest molecules by integrated machine learning and molecular modeling techniques Journal article
Zhao,Qianqian, Ye,Zhuyifan, Su,Yan, Ouyang,Defang. Predicting complexation performance between cyclodextrins and guest molecules by integrated machine learning and molecular modeling techniques[J]. Acta Pharmaceutica Sinica B, 2019, 9(6), 1241-1252.
Authors:  Zhao,Qianqian;  Ye,Zhuyifan;  Su,Yan;  Ouyang,Defang
Favorite | TC[WOS]:60 TC[Scopus]:66  IF:14.7/14.1 | Submit date：2021/03/02
Binding Free Energy  Cyclodextrin  Deep Learning  Ketoprofen  Lightgbm  Machine Learning  Molecular Modeling  Random Forest