A New Protocol for Predicting Novel GSK-3β ATP Competitive Inhibitors. - Jiansong Fang; Dane Huang; Wenxia Zhao; Hu Ge; Hai-Bin Luo; Jun Xu 017 (J. Chem. Inf. Model., 2011)

Three-Dimensional Pharmacophore Modeling of Liver-X Receptor Agonists. - Wenxia Zhao; Qiong Gu; Ling Wang; Hu Ge; Jiabo Li; Jun Xu 017 (J. Chem. Inf. Model., 2011)

On the Value of Homology Models for Virtual Screening: Discovering hCXCR3 Antagonists by Pharmacophore-Based and Structure-Based Approaches. - Dane Huang; Qiong Gu; Hu Ge; Jiming Ye; Noeris K. Salam; Arnold T. Hagler; Hongzhuan Chen; Jun Xu 017 (J. Chem. Inf. Model., 2012)

Molecular Dynamics-Based Virtual Screening: Accelerating the Drug Discovery Process by High-Performance Computing. - Hu Ge; Yu Wang; Chanjuan Li; Nanhao Chen; Yufang Xie; Mengyan Xu; Yingyan He; Xinchun Gu; Ruibo Wu; Qiong Gu; Liang Zeng; Jun Xu 017 (J. Chem. Inf. Model., 2013)

Discovery of New Selective Human Aldose Reductase Inhibitors through Virtual Screening Multiple Binding Pocket Conformations. - Ling Wang; Qiong Gu; Xuehua Zheng; Jiming Ye; Zhihong Liu; Jiabo Li; Xiaopeng Hu; Arnold T. Hagler; Jun Xu 017 (J. Chem. Inf. Model., 2013)

Enhancing Molecular Shape Comparison by Weighted Gaussian Functions. - Xin Yan 006; Jiabo Li; Zhihong Liu; Minghao Zheng; Hu Ge; Jun Xu 017 (J. Chem. Inf. Model., 2013)

ChemStable: a web server for rule-embedded naïve Bayesian learning approach to predict compound stability. - Zhihong Liu; Minghao Zheng; Xin Yan 006; Qiong Gu; Johann Gasteiger; Johan Tijhuis; Peter Maas; Jiabo Li; Jun Xu 017 (J. Comput. Aided Mol. Des., 2014)

gWEGA: GPU-accelerated WEGA for molecular superposition and shape comparison. - Xin Yan 006; Jiabo Li; Qiong Gu; Jun Xu 017 (J. Comput. Chem., 2014)

Discovering New Agents Active against Methicillin-Resistant Staphylococcus aureus with Ligand-Based Approaches. - Ling Wang; Xiu Le; Long Li; Yingchen Ju; Zhongxiang Lin; Qiong Gu; Jun Xu 017 (J. Chem. Inf. Model., 2014)

Discovering New Acetylcholinesterase Inhibitors by Mining the Buzhongyiqi Decoction Recipe Data. - Lu Cui; Yu Wang; Zhihong Liu; Hongzhuan Chen; Hao Wang; Xinxin Zhou; Jun Xu 017 (J. Chem. Inf. Model., 2015)

ASDB: a resource for probing protein functions with small molecules. - Zhihong Liu; Peng Ding 004; Xin Yan 006; Minghao Zheng; Huihao Zhou; Yuehua Xu; Yunfei Du; Qiong Gu; Jun Xu 017 (Bioinform., 2016)

PTS: a pharmaceutical target seeker. - Peng Ding 004; Xin Yan 006; Zhihong Liu; Jiewen Du; Yunfei Du; Yutong Lu; Di Wu 001; Yuehua Xu; Huihao Zhou; Qiong Gu; Jun Xu 017 (Database J. Biol. Databases Curation, 2017)

Predicting DPP-IV inhibitors with machine learning approaches. - Jie Cai; Chanjuan Li; Zhihong Liu; Jiewen Du; Jiming Ye; Qiong Gu; Jun Xu 017 (J. Comput. Aided Mol. Des., 2017)

HHVSF: A Framework to Accelerate Drug-Based High-Throughput Virtual Screening on High-Performance Computers. - Pin Chen; Xin Yan 006; Jiahui Li 008; Yunfei Du; Jun Xu 017 (SCFA, 2018)

Discovering new PI3Kα inhibitors with a strategy of combining ligand-based and structure-based virtual screening. - Miao Yu; Qiong Gu; Jun Xu 017 (J. Comput. Aided Mol. Des., 2018)

TCMAnalyzer: A Chemo- and Bioinformatics Web Service for Analyzing Traditional Chinese Medicine. - Zhihong Liu; Jiewen Du; Xin Yan 006; Jiali Zhong; Lu Cui; Jinyuan Lin; Lizhu Zeng; Peng Ding 004; Pin Chen; Xinxin Zhou; Huihao Zhou; Qiong Gu; et al. (J. Chem. Inf. Model., 2018)

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks. - Shuangjia Zheng; Jiahua Rao; Zhongyue Zhang; Jun Xu 017; Yuedong Yang (CoRR, 2019)

QBMG: quasi-biogenic molecule generator with deep recurrent neural network. - Shuangjia Zheng; Xin Yan 006; Qiong Gu; Yuedong Yang; Yunfei Du; Yutong Lu; Jun Xu 017 (J. Cheminformatics, 2019)

Structurally Selective Mechanism of Liver X Receptor Ligand: In Silico and In Vitro Studies. - Peng Ding 004; Ziyang Chen; Hao Chen; Zizhen Zhang; Zhihong Liu; Xin Yan 006; Huihao Zhou; Qiong Gu; Chanjuan Li; Jun Xu 017 (J. Chem. Inf. Model., 2019)

DeepChemStable: Chemical Stability Prediction with an Attention-Based Graph Convolution Network. - Xiuming Li; Xin Yan 006; Qiong Gu; Huihao Zhou; Di Wu 001; Jun Xu 017 (J. Chem. Inf. Model., 2019)

Identifying Structure-Property Relationships through SMILES Syntax Analysis with Self-Attention Mechanism. - Shuangjia Zheng; Xin Yan 006; Yuedong Yang; Jun Xu 017 (J. Chem. Inf. Model., 2019)

Predicting the Feasibility of Copper(I)-Catalyzed Alkyne-Azide Cycloaddition Reactions Using a Recurrent Neural Network with a Self-Attention Mechanism. - Shimin Su; Yuyao Yang; Hanlin Gan; Shuangjia Zheng; Fenglong Gu; Chao Zhao; Jun Xu 017 (J. Chem. Inf. Model., 2020)

Predicting Retrosynthetic Reactions Using Self-Corrected Transformer Neural Networks. - Shuangjia Zheng; Jiahua Rao; Zhongyue Zhang; Jun Xu 017; Yuedong Yang (J. Chem. Inf. Model., 2020)

Predicting drug-protein interaction using quasi-visual question answering system. - Shuangjia Zheng; Yongjian Li; Sheng Chen; Jun Xu 017; Yuedong Yang (Nat. Mach. Intell., 2020)

Publisher Correction: Predicting drug-protein interaction using quasi-visual question answering system. - Shuangjia Zheng; Yongjian Li; Sheng Chen; Jun Xu 017; Yuedong Yang (Nat. Mach. Intell., 2020)

Perspectives on Supercomputing and Artificial Intelligence Applications in Drug Discovery. - Jun Xu 017; Jiming Ye (Supercomput. Front. Innov., 2020)

Kinase Inhibitor Scaffold Hopping with Deep Learning Approaches. - Lizhao Hu; Yuyao Yang; Shuangjia Zheng; Jun Xu 017; Ting Ran; Hongming Chen 001 (J. Chem. Inf. Model., 2021)

Glycerol is Released from a New Path in MGL Lipase Catalytic Process. - Dongming Lan; Shu Li; Wei Tang; Zexin Zhao; Mupeng Luo; Shuguang Yuan 004; Jun Xu 017; Yonghua Wang (J. Chem. Inf. Model., 2022)

dMXP: A De Novo Small-Molecule 3D Structure Predictor with Graph Attention Networks. - Haopeng Ai; Deyin Wu; Huihao Zhou; Jun Xu 017; Qiong Gu (J. Chem. Inf. Model., 2024)

FerroLigandDB: A Ferroptosis Ligand Database of Structure-Activity Relations. - Yating Lin; Jun Xu 017; Qiong Gu (J. Chem. Inf. Model., 2024)