RASSE: A New Method for Structure-Based Drug Design. - Zhaowen Luo; Renxiao Wang; Luhua Lai (J. Chem. Inf. Comput. Sci., 1996)

A New Atom-Additive Method for Calculating Partition Coefficients. - Renxiao Wang; Ying Fu; Luhua Lai (J. Chem. Inf. Comput. Sci., 1997)

Structural Features of Toxic Chemicals for Specific Toxicity. - Jiansuo Wang; Luhua Lai; Youqi Tang (J. Chem. Inf. Comput. Sci., 1999)

Protein ligand docking based on empirical method for binding affinity estimation. - Peng Tao 001; Luhua Lai (J. Comput. Aided Mol. Des., 2001)

Further development and validation of empirical scoring functions for structure-based binding affinity prediction. - Renxiao Wang; Luhua Lai; Shaomeng Wang (J. Comput. Aided Mol. Des., 2002)

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)

Pocket v.2: Further Developments on Receptor-Based Pharmacophore Modeling. - Jing Chen; Luhua Lai (J. Chem. Inf. Model., 2006)

Identification of amyloid fibril-forming segments based on structure and residue-based statistical potential. - Zhuqing Zhang; Hao Chen; Luhua Lai (Bioinform., 2007)

Prediction of potential drug targets based on simple sequence properties. - Qingliang Li; Luhua Lai (BMC Bioinform., 2007)

Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge. - Tiejun Cheng; Yuan Zhao; Xun Li; Fu Lin; Yong Xu; Xing-long Zhang; Yan Li 051; Renxiao Wang; Luhua Lai (J. Chem. Inf. Model., 2007)

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)

Dynamic Simulations on the Arachidonic Acid Metabolic Network. - Kun Yang 003; Wenzhe Ma; Huanhuan Liang; Qi Ouyang; Chao Tang; Luhua Lai (PLoS Comput. Biol., 2007)

A novel method for enzyme design. - Xiaolei Zhu 001; Luhua Lai (J. Comput. Chem., 2009)

Binding Energy Landscape Analysis Helps to Discriminate True Hits from High-Scoring Decoys in Virtual Screening. - Dengguo Wei; Hao Zheng; Naifang Su; Minghua Deng; Luhua Lai (J. Chem. Inf. Model., 2010)

SDOCK: A global protein-protein docking program using stepwise force-field potentials. - Changsheng Zhang 003; Luhua Lai (J. Comput. Chem., 2011)

Molecular Docking and Competitive Binding Study Discovered Different Binding Modes of Microsomal Prostaglandin E Synthase-1 Inhibitors. - Shan He; Luhua Lai (J. Chem. Inf. Model., 2011)

Identification of Small-Molecule Inhibitors against Human Leukocyte Antigen-Death Receptor 4 (HLA-DR4) Through a Comprehensive Strategy. - Zhenming Liu; Bo Li 022; Xia Li; Liang Ren Zhang; Luhua Lai (J. Chem. Inf. Model., 2011)

Correction to Identification of Small-Molecule Inhibitors against Human Leukocyte Antigen-Death Receptor 4 (HLA-DR4) Through a Comprehensive Strategy. - Zhenming Liu; Bo Li 022; Xia Li; Liang Ren Zhang; Luhua Lai (J. Chem. Inf. Model., 2011)

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

Ligand Clouds around Protein Clouds: A Scenario of Ligand Binding with Intrinsically Disordered Proteins. - Fan Jin; Chen Yu; Luhua Lai; Zhirong Liu (PLoS Comput. Biol., 2013)

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)

The Center for Quantitative Biology at Peking University. - Jing Yuan; Luhua Lai; Chao Tang (Quant. Biol., 2015)

Motions of Allosteric and Orthosteric Ligand-Binding Sites in Proteins are Highly Correlated. - Xiaomin Ma; Hu Meng; Luhua Lai (J. Chem. Inf. Model., 2016)

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)

Fine-Tuning Accuracy Using Conditional Probability of the Bottom Sign-Bit in Fixed-Width Modified Booth Multiplier. - Yuan-Ho Chen; Chung-Yi Li; Luhua Lai (Circuits Syst. Signal Process., 2018)

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)

Discovery of Targeted Covalent Natural Products against PLK1 by Herb-Based Screening. - Hao Liang; Hongbo Liu; Yi Kuang; Limin Chen; Min Ye; Luhua Lai (J. Chem. Inf. Model., 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)

Cover Image. - Yuxia Mao; Shiliang Li; Bojie Gong; Luhua Lai; Gaoqi He; Honglin Li 003 (J. Comput. Chem., 2021)

ePharmer: An integrated and graphical software for pharmacophore-based virtual screening. - Yuxia Mao; Shiliang Li; Bojie Gong; Luhua Lai; Gaoqi He; Honglin Li 003 (J. Comput. Chem., 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)

Quantitative Analysis of Dynamic Allostery. - Qiaojing Huang; Luhua Lai; Zhirong Liu (J. Chem. Inf. Model., 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)

Uncovering the Dominant Motion Modes of Allosteric Regulation Improves Allosteric Site Prediction. - Juan Xie; Shiwei Wang; Youjun Xu; Minghua Deng; Luhua Lai (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)

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)

Target-Specific De Novo Peptide Binder Design with DiffPepBuilder. - Fanhao Wang; Yuzhe Wang; Laiyi Feng; Changsheng Zhang 003; Luhua Lai (J. Chem. Inf. Model., 2024)

De Novo Design of Cyclic Peptide Binders Based on Fragment Docking and Assembling. - Changsheng Zhang 003; Fanhao Wang; Tiantian Zhang; Yang Yang; Liying Wang; Xiaoling Zhang; Luhua Lai (J. Chem. Inf. Model., 2025)