Discovering inhibitors of TEAD palmitate binding pocket through virtual screening and molecular dynamics simulation. - Yimin Li; Yaqi Li; Chao Ning 009; Jianda Yue; Cheng Zhang; Xiao He 004; Ying Wang 069; Zhonghua Liu (Comput. Biol. Chem., 2022)

Discovery of Mcl-1 inhibitors through virtual screening, molecular dynamics simulations and in vitro experiments. - Jianda Yue; Yaqi Li; Fengjiao Li; Peng Zhang; Yimin Li; Jiawei Xu; Qianqian Zhang; Cheng Zhang; Xiao He 004; Ying Wang 069; Zhonghua Liu (Comput. Biol. Medicine, 2023)

Supervised learning of a chemistry functional with damped dispersion. - Yiwei Liu; Cheng Zhang; Zhonghua Liu; Donald G. Truhlar; Ying Wang 069; Xiao He 004 (Nat. Comput. Sci., 2023)

Discovery of potential antidiabetic peptides using deep learning. - Jianda Yue; Jiawei Xu; Tingting Li; Yaqi Li; Zihui Chen; Songping Liang; Zhonghua Liu; Ying Wang 069 (Comput. Biol. Medicine, 2024)