Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: Development and application on kinase inhibitors. - Li Rao 001; Igor Ying Zhang; Wenping Guo; Li Feng; Eric Meggers; Xin Xu 004 (J. Comput. Chem., 2013)

DOX: A new computational protocol for accurate prediction of the protein-ligand binding structures. - Li Rao 001; Bo Chi; Yanliang Ren; Yongjian Li; Xin Xu 004; Jian Wan 004 (J. Comput. Chem., 2016)

Structure-Based Rational Design of Novel Inhibitors Against Fructose-1,6-Bisphosphate Aldolase from Candida albicans. - Xinya Han; Xiuyun Zhu; Zongqin Hong; Lin Wei; Yanliang Ren; Fen Wan; Shuaihua Zhu; Hao Peng; Li Guo; Li Rao 001; Lingling Feng; Jian Wan 004 (J. Chem. Inf. Model., 2017)

Cov_FB3D: A De Novo Covalent Drug Design Protocol Integrating the BA-SAMP Strategy and Machine-Learning-Based Synthetic Tractability Evaluation. - Lin Wei; Wuqiang Wen; Li Rao 001; Yunyuan Huang; Mengting Lei; Kai Liu; Saiya Hu; Rongrong Song; Yanliang Ren; Jian Wan 004 (J. Chem. Inf. Model., 2020)

DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein-Ligand Binding Affinity Prediction. - Jiaqi Liu; Jian Wan 004; Yanliang Ren; Xubo Shao; Xin Xu 004; Li Rao 001 (J. Chem. Inf. Model., 2023)