Observing Noncovalent Interactions in Experimental Electron Density for Macromolecular Systems: A Novel Perspective for Protein-Ligand Interaction Research. - Kang Ding; Shiqiu Yin; Zhongwei Li; Shiju Jiang; Yang Yang; Wenbiao Zhou; Yingsheng J. Zhang; Bo Huang (J. Chem. Inf. Model., 2022)

Modified Electrostatic Complementary Score Function and Its Application Boundary Exploration in Drug Design. - Liming Zhao; Mengchen Pu; Huting Wang; Xiangyu Ma; Yingsheng J. Zhang (J. Chem. Inf. Model., 2022)

G2GT: Retrosynthesis Prediction with Graph-to-Graph Attention Neural Network and Self-Training. - Zaiyun Lin; Shiqiu Yin; Lei Shi; Wenbiao Zhou; Yingsheng J. Zhang (J. Chem. Inf. Model., 2023)

An efficient method by combining different basis sets and SAPT levels. - Zhihao Deng; Chang Liu; Zhongwei Li; Yingsheng J. Zhang (J. Comput. Chem., 2024)