3D-QSAR and Receptor Modeling of Tyrosine Kinase Inhibitors with Flexible Atom Receptor Model (FLARM). - Tao Peng; Jianfeng Pei; Jiaju Zhou (J. Chem. Inf. Comput. Sci., 2003)

Virtual Screening of Novel Noncovalent Inhibitors for SARS-CoV 3C-like Proteinase. - Zhenming Liu; Changkang Huang; Keqiang Fan; Ping Wei; Hao Chen; Shiyong Liu; Jianfeng Pei; Lei Shi; Bo Li 022; Kun Yang 003; Ying Liu; Luhua Lai (J. Chem. Inf. Model., 2005)

Improving the Quality of 3D-QSAR by Using Flexible-Ligand Receptor Models. - Jianfeng Pei; Hao Chen; Zhenming Liu; Xiaofeng Han; Qi Wang; Bin Shen; Jiaju Zhou; Luhua Lai (J. Chem. Inf. Model., 2005)

A Large Descriptor Set and a Probabilistic Kernel-Based Classifier Significantly Improve Druglikeness Classification. - Qingliang Li; Andreas Bender 002; Jianfeng Pei; Luhua Lai (J. Chem. Inf. Model., 2007)

LigBuilder 2: A Practical de Novo Drug Design Approach. - Yaxia Yuan; Jianfeng Pei; Luhua Lai (J. Chem. Inf. Model., 2011)

iDrug: a web-accessible and interactive drug discovery and design platform. - Xia Wang; Haipeng Chen; Feng Yang; Jiayu Gong; Shiliang Li; Jianfeng Pei; Xiaofeng Liu 005; Hualiang Jiang; Luhua Lai; Honglin Li 003 (J. Cheminformatics, 2014)

De Novo Design of Multitarget Ligands with an Iterative Fragment-Growing Strategy. - Erchang Shang; Yaxia Yuan; Xinyi Chen; Ying Liu; Jianfeng Pei; Luhua Lai (J. Chem. Inf. Model., 2014)

Deep Learning for Drug-Induced Liver Injury. - Youjun Xu; Ziwei Dai; Fangjin Chen; Shuaishi Gao; Jianfeng Pei; Luhua Lai (J. Chem. Inf. Model., 2015)

Sequence-based prediction of protein protein interaction using a deep-learning algorithm. - Tanlin Sun; Bo Zhou; Luhua Lai; Jianfeng Pei (BMC Bioinform., 2017)

Molecular Graph Encoding Convolutional Neural Networks for Automatic Chemical Feature Extraction. - Youjun Xu; Jianfeng Pei; Luhua Lai (CoRR, 2017)

Computational Multitarget Drug Design. - Weilin Zhang; Jianfeng Pei; Luhua Lai (J. Chem. Inf. Model., 2017)

PharmMapper 2017 update: a web server for potential drug target identification with a comprehensive target pharmacophore database. - Xia Wang; Yihang Shen; Shiwei Wang; Shiliang Li; Weilin Zhang; Xiaofeng Liu 005; Luhua Lai; Jianfeng Pei; Honglin Li 003 (Nucleic Acids Res., 2017)

Statistical Analysis and Prediction of Covalent Ligand Targeted Cysteine Residues. - Weilin Zhang; Jianfeng Pei; Luhua Lai (J. Chem. Inf. Model., 2017)

Deep Learning Based Regression and Multiclass Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction. - Youjun Xu; Jianfeng Pei; Luhua Lai (J. Chem. Inf. Model., 2017)

CavityPlus: a web server for protein cavity detection with pharmacophore modelling, allosteric site identification and covalent ligand binding ability prediction. - Youjun Xu; Shiwei Wang; Qiwan Hu; Shuaishi Gao; Xiaomin Ma; Weilin Zhang; Yihang Shen; Fangjin Chen; Luhua Lai; Jianfeng Pei (Nucleic Acids Res., 2018)

Analysis of protein features and machine learning algorithms for prediction of druggable proteins. - Tanlin Sun; Luhua Lai; Jianfeng Pei (Quant. Biol., 2018)

Super Edge-Connected Linear Hypergraphs. - Shangwei Lin 002; Jianfeng Pei; Chunfang Li (Parallel Process. Lett., 2020)

A transferable deep learning approach to fast screen potential antiviral drugs against SARS-CoV-2. - Shiwei Wang; Qi Sun; Youjun Xu; Jianfeng Pei; Luhua Lai (Briefings Bioinform., 2021)

Learning to design drug-like molecules in three-dimensional space using deep generative models. - Yibo Li; Jianfeng Pei; Luhua Lai (CoRR, 2021)

Prediction of liquid-liquid phase separating proteins using machine learning. - Xiaoquan Chu; Tanlin Sun; Qian Li; Youjun Xu; Zhuqing Zhang; Luhua Lai; Jianfeng Pei (BMC Bioinform., 2022)

Advances and Challenges in De Novo Drug Design Using Three-Dimensional Deep Generative Models. - Weixin Xie; Fanhao Wang; Yibo Li; Luhua Lai; Jianfeng Pei (J. Chem. Inf. Model., 2022)

MolMiner: You Only Look Once for Chemical Structure Recognition. - Youjun Xu; Jinchuan Xiao; Chia-Han Chou; Jianhang Zhang; Jintao Zhu; Qiwan Hu; Hemin Li; Ningsheng Han; Bingyu Liu; Shuaipeng Zhang; Jinyu Han; Zhen Zhang; et al. (J. Chem. Inf. Model., 2022)

DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular Docking. - Jiaxian Yan; Zaixi Zhang; Jintao Zhu; Kai Zhang 038; Jianfeng Pei; Qi Liu 003 (NeurIPS, 2024)

Challenging Complexity with Simplicity: Rethinking the Role of Single-Step Models in Computer-Aided Synthesis Planning. - Junren Li; Kangjie Lin; Jianfeng Pei; Luhua Lai (J. Chem. Inf. Model., 2024)