Consideration of Molecular Weight during Compound Selection in Virtual Target-Based Database Screening. - Yongping Pan; Niu Huang; Sam Cho; Alexander D. MacKerell Jr. (J. Chem. Inf. Comput. Sci., 2003)

Physics-Based Scoring of Protein-Ligand Complexes: Enrichment of Known Inhibitors in Large-Scale Virtual Screening. - Niu Huang; Chakrapani Kalyanaraman; John J. Irwin; Matthew P. Jacobson (J. Chem. Inf. Model., 2006)

Discovery of Novel Tubulin Inhibitors via Structure-Based Hierarchical Virtual Screening. - Ran Cao; Minyu Liu; Min Yin; Quanhai Liu; Yanli Wang; Niu Huang (J. Chem. Inf. Model., 2012)

A partition function-based weighting scheme in force field parameter development using ab initio calculation results in global configurational space. - Yao Wu; Xiaodong Dai; Niu Huang; Lifeng Zhao (J. Comput. Chem., 2013)

Ab Initio Modeling and Experimental Assessment of Janus Kinase 2 (JAK2) Kinase-Pseudokinase Complex Structure. - Xiaobo Wan; Yue Ma; Christopher L. McClendon; Lily Jun-shen Huang; Niu Huang (PLoS Comput. Biol., 2013)

Evaluation and Application of MD-PB/SA in Structure-Based Hierarchical Virtual Screening. - Ran Cao; Niu Huang; Yanli Wang (J. Chem. Inf. Model., 2014)

Discovery of 2-Acylaminothiophene-3-Carboxamides as Multitarget Inhibitors for BCR-ABL Kinase and Microtubules. - Ran Cao; Yanli Wang; Niu Huang (J. Chem. Inf. Model., 2015)

Discovery of Novel Pim-1 Kinase Inhibitors with a Flexible-Receptor Docking Protocol. - Gudong Li; Wei Li; Yuting Xie; Xiaobo Wan; Guojun Zheng; Niu Huang; Yu Zhou 034 (J. Chem. Inf. Model., 2019)

Replacement of Protein Binding-Site Waters Contributes to Favorable Halogen Bond Interactions. - Yuanxun Wang; Qiuyu Fu; Yu Zhou 034; Yunfei Du; Niu Huang (J. Chem. Inf. Model., 2019)

Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors. - Gudong Li; Wei Zhang; Yuting Xie; Yang Li; Rao Cao; Guojun Zheng; Niu Huang; Yu Zhou 034 (J. Chem. Inf. Model., 2020)

Light Graph Convolutional Collaborative Filtering With Multi-Aspect Information. - Denghua Mei; Niu Huang; Xin Li 101 (IEEE Access, 2021)

Assessment of the Generalization Abilities of Machine-Learning Scoring Functions for Structure-Based Virtual Screening. - Hui Zhu; Jincai Yang; Niu Huang (J. Chem. Inf. Model., 2022)

Redesigning and Optimizing UCSF DOCK3.7 on Sunway TaihuLight. - Kai Xu; Jinxiao Zhang; Xiaohui Duan; Xiaobo Wan; Niu Huang; Bertil Schmidt; Weiguo Liu; Guangwen Yang (IEEE Trans. Parallel Distributed Syst., 2022)

A High-Quality Data Set of Protein-Ligand Binding Interactions Via Comparative Complex Structure Modeling. - Xuelian Li; Cheng Shen; Hui Zhu; Yujian Yang; Qing Wang; Jincai Yang; Niu Huang (J. Chem. Inf. Model., 2024)

Structure-Based Identification of Organoruthenium Compounds as Nanomolar Antagonists of Cannabinoid Receptors. - Qing Wang; Xuegang Fu; Yuting Yan; Tao Liu; Yuting Xie; Xiaoqing Song; Yu Zhou 034; Min Xu; Ping Wang; Peng Fu; Jianhui Huang; Niu Huang (J. Chem. Inf. Model., 2024)

Assessing small molecule conformational sampling methods in molecular docking. - Qiancheng Xia; Qiuyu Fu; Cheng Shen; Ruth Brenk; Niu Huang (J. Comput. Chem., 2025)