Drug-likeness analysis of traditional Chinese medicines: 2. Characterization of scaffold architectures for drug-like compounds, non-drug-like compounds, and natural compounds from traditional Chinese medicines. - Sheng Tian; Youyong Li; Junmei Wang; Xiaojie Xu; Lei Xu 035; Xiaohong Wang; Lei Chen; Tingjun Hou (J. Cheminformatics, 2013)

Structure-Activity Relationships and Anti-inflammatory Activities of N-Carbamothioylformamide Analogues as MIF Tautomerase Inhibitors. - Yu Zhang; Lei Xu 035; Zhiqiang Zhang; Zhiyu Zhang; Longtai Zheng; Dan Li 013; Youyong Li; Feng Liu; Kunqian Yu; Tingjun Hou; Xuechu Zhen (J. Chem. Inf. Model., 2015)

Discovery of Novel Androgen Receptor Ligands by Structure-based Virtual Screening and Bioassays. - Wenfang Zhou; Mojie Duan; Weitao Fu; Jinping Pang; Qin Tang; Huiyong Sun; Lei Xu 035; Shan Chang; Dan Li 013; Tingjun Hou (Genom. Proteom. Bioinform., 2018)

Comprehensive assessment of nine docking programs on type II kinase inhibitors: prediction accuracy of sampling power, scoring power and screening power. - Chao Shen 008; Zhe Wang 041; Xiaojun Yao; Youyong Li; Tailong Lei; Ercheng Wang; Lei Xu 035; Feng Zhu 004; Dan Li 013; Tingjun Hou (Briefings Bioinform., 2020)

Beware of the generic machine learning-based scoring functions in structure-based virtual screening. - Chao Shen 008; Ye Hu; Zhe Wang 041; Xujun Zhang; Jinping Pang; Gaoang Wang; Haiyang Zhong; Lei Xu 035; Dong-Sheng Cao 001; Tingjun Hou (Briefings Bioinform., 2021)

Can machine learning consistently improve the scoring power of classical scoring functions? Insights into the role of machine learning in scoring functions. - Chao Shen 008; Ye Hu; Zhe Wang 041; Xujun Zhang; Haiyang Zhong; Gaoang Wang; Xiaojun Yao; Lei Xu 035; Dong-Sheng Cao 001; Tingjun Hou (Briefings Bioinform., 2021)

DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic charges. - Jike Wang; Dong-Sheng Cao 001; Cunchen Tang; Lei Xu 035; Qiaojun He; Bo Yang 023; Xi Chen; Huiyong Sun; Tingjun Hou (Briefings Bioinform., 2021)

The impact of cross-docked poses on performance of machine learning classifier for protein-ligand binding pose prediction. - Chao Shen 008; Xueping Hu; Junbo Gao; Xujun Zhang; Haiyang Zhong; Zhe Wang 041; Lei Xu 035; Yu Kang 002; Dong-Sheng Cao 001; Tingjun Hou (J. Cheminformatics, 2021)

Improving the Performance of Lattice Boltzmann Method with Pipelined Algorithm on A Heterogeneous Multi-zone Processor. - Qingyang Zhang; Lei Xu 035; Rongliang Chen; Lin Chen 028; Xinhai Chen; Qinglin Wang; Jie Liu 002; Bo Yang 023 (PDCAT, 2022)

Comprehensive assessment of deep generative architectures for de novo drug design. - Mingyang Wang 004; Huiyong Sun; Jike Wang; Jinping Pang; Xin Chai; Lei Xu 035; Honglin Li 003; Dongsheng Cao 001; Tingjun Hou (Briefings Bioinform., 2022)

Exploring PI3Kγ binding preference with Eganelisib, Duvelisib, and Idelalisib via energetic, pharmacophore and dissociation pathway analyses. - Lei Jia; Lingling Wang; Yingmin Jiang; Lei Xu 035; Yanfei Cai; Yun Chen; Jian Jin; Huiyong Sun; Jingyu Zhu (Comput. Biol. Medicine, 2022)

Integrating Chemical Language and Molecular Graph in Multimodal Fused Deep Learning for Drug Property Prediction. - Xiaohua Lu; Liangxu Xie; Lei Xu 035; Rongzhi Mao; Shan Chang; Xiaojun Xu (CoRR, 2023)

Cooperation of structural motifs controls drug selectivity in cyclin-dependent kinases: an advanced theoretical analysis. - Lingling Wang; Lei Xu 035; Zhe Wang 041; Tingjun Hou; Haiping Hao; Huiyong Sun (Briefings Bioinform., 2023)

Can molecular dynamics simulations improve predictions of protein-ligand binding affinity with machine learning? - Shukai Gu; Chao Shen 008; Jiahui Yu; Hong Zhao; Huanxiang Liu; Liwei Liu; Rong Sheng; Lei Xu 035; Zhe Wang 041; Tingjun Hou; Yu Kang 002 (Briefings Bioinform., 2023)

TB-IECS: an accurate machine learning-based scoring function for virtual screening. - Xujun Zhang; Chao Shen 008; Dejun Jiang 002; Jintu Zhang; Qing Ye; Lei Xu 035; Tingjun Hou; Peichen Pan; Yu Kang 002 (J. Cheminformatics, 2023)

Structure-based virtual screening of novel USP5 inhibitors targeting the zinc finger ubiquitin-binding domain. - Tianhao Wang; Jianbo Tong; Xing Zhang; Zhe Wang 041; Lei Xu 035; Peichen Pan; Tingjun Hou (Comput. Biol. Medicine, 2024)

In-depth theoretical modeling to explore the mechanism of TPX-0131 overcoming lorlatinib resistance to ALKL1196M/G1202R mutation. - Xing Zhang; Jianbo Tong; Tianhao Wang; Zhe Wang 041; Shukai Gu; Lei Xu 035; Tingjun Hou; Peichen Pan (Comput. Biol. Medicine, 2024)

Dissecting the role of ALK double mutations in drug resistance to lorlatinib with in-depth theoretical modeling and analysis. - Xing Zhang; Jianbo Tong; Tianhao Wang; Tianyue Wang; Lei Xu 035; Zhe Wang 041; Tingjun Hou; Peichen Pan (Comput. Biol. Medicine, 2024)

The Utilization of Machine Learning Approaches in Predicting the Prominent Physicochemical Properties of Polychlorinated Biphenyl. - Hongqin Zhang; Ying Zhang; Lei Xu 035 (Int. J. Pattern Recognit. Artif. Intell., 2025)

Towards Megacity-Scale Wind Flow Simulations on Many-Core CPU-Accelerator Systems. - Lei Xu 035; Qingyang Zhang; Kai Lu 001; Zhengzheng Yan; Chunye Gong; Shengguo Li; Lin Chen 028; Xinhai Chen; Xuchuan Lin; Jie Liu 002; Zheng Wang 001; Rongliang Chen (SIAM J. Sci. Comput., 2025)