Luhua Lai

发表

Molsee: a Tcl/Tk-based program to control Rasmol

Fenglou Mao, Luhua Lai, 2000 .

De Novo Design of Multitarget Ligands with an Iterative Fragment-Growing Strategy

Ying Liu, Xinyi Chen, Luhua Lai, 2014, J. Chem. Inf. Model..

Fine-Tuning Accuracy Using Conditional Probability of the Bottom Sign-Bit in Fixed-Width Modified Booth Multiplier

Luhua Lai, Yuan-Ho Chen, Chung-Yi Li, 2018, Circuits Syst. Signal Process..

Analysis of protein features and machine learning algorithms for prediction of druggable proteins

Luhua Lai, Jianfeng Pei, Tanlin Sun, 2018, Quantitative Biology.

Computational Multitarget Drug Design

Weilin Zhang, Luhua Lai, Jianfeng Pei, 2017, J. Chem. Inf. Model..

Improving the Quality of 3D-QSAR by Using Flexible-Ligand Receptor Models

Hao Chen, Bin Shen, Qi Wang, 2005, J. Chem. Inf. Model..

Pocket v.2: Further Developments on Receptor-Based Pharmacophore Modeling

Jing Chen, Luhua Lai, L. Lai, 2006, J. Chem. Inf. Model..

RASSE: A New Method for Structure-Based Drug Design

Luhua Lai, Zhaowen Luo, Renxiao Wang, 1996, J. Chem. Inf. Comput. Sci..

Predicting kinase functional sites using hierarchical stochastic language modelling

Minping Qian, Xiangzhong Fang, Luhua Lai, 2010 .

The Center for Quantitative Biology at Peking University

Luhua Lai, Jing Yuan, Chao Tang, 2015, Quantitative Biology.

A Large Descriptor Set and a Probabilistic Kernel-Based Classifier Significantly Improve Druglikeness Classification

Andreas Bender, Luhua Lai, Jianfeng Pei, 2007, J. Chem. Inf. Model..

Virtual Screening of Novel Noncovalent Inhibitors for SARS-CoV 3C-like Proteinase

Hao Chen, Ying Liu, Lei Shi, 2005, J. Chem. Inf. Model..

A New Atom-Additive Method for Calculating Partition Coefficients

Luhua Lai, Ying Fu, Renxiao Wang, 1997, J. Chem. Inf. Comput. Sci..

Dynamic Simulations on the Arachidonic Acid Metabolic Network

Luhua Lai, Chao Tang, Kun Yang, 2007, PLoS Comput. Biol..

Identification of amyloid fibril-forming segments based on structure and residue-based statistical potential

Hao Chen, Luhua Lai, Zhuqing Zhang, 2007, Bioinform..

iDrug: a web-accessible and interactive drug discovery and design platform

Xia Wang, Luhua Lai, Feng Yang, 2014, Journal of Cheminformatics.

Motions of Allosteric and Orthosteric Ligand-Binding Sites in Proteins are Highly Correlated

Luhua Lai, Xiaomin Ma, Hu Meng, 2016, J. Chem. Inf. Model..

Sequence-based prediction of protein protein interaction using a deep-learning algorithm

Luhua Lai, Bo Zhou, Jianfeng Pei, 2017, BMC Bioinformatics.

Deep Learning for Drug-Induced Liver Injury

Luhua Lai, Jianfeng Pei, Youjun Xu, 2015, J. Chem. Inf. Model..

Prediction of Drug-Likeness Using Deep Autoencoder Neural Networks

Luhua Lai, Jianfeng Pei, Qiwan Hu, 2018, Front. Genet..

Designing the scientific cradle for quantitative biologists.

Luhua Lai, Chao Tang, Qi Ouyang, 2012, ACS synthetic biology.

Differential simulated annealing: a robust and efficient global optimization algorithm for parameter estimation of biological networks.

Luhua Lai, Ziwei Dai, Ziwei Dai, 2014, Molecular bioSystems.

Identification of Small-Molecule Inhibitors against Human Leukocyte Antigen-Death Receptor 4 (HLA-DR4) Through a Comprehensive Strategy

Xia Li, Zhenming Liu, Luhua Lai, 2011, J. Chem. Inf. Model..

Molecular Docking and Competitive Binding Study Discovered Different Binding Modes of Microsomal Prostaglandin E Synthase-1 Inhibitors

Luhua Lai, Shan He, 2011, J. Chem. Inf. Model..

Computational Chemical Synthesis Analysis and Pathway Design

Luhua Lai, Jianfeng Pei, Fan Feng, 2018, Front. Chem..

Molecular Graph Encoding Convolutional Neural Networks for Automatic Chemical Feature Extraction pdf

Luhua Lai, Jianfeng Pei, Youjun Xu, 2017, ArXiv.

Structural Features of Toxic Chemicals for Specific Toxicity

Luhua Lai, Jiansuo Wang, Youqi Tang, 1999, J. Chem. Inf. Comput. Sci..

Predictive toxicology of chemicals and database mining

Luhua Lai, Jiansuo Wang, Youqi Tang, 2000 .

Binding Energy Landscape Analysis Helps to Discriminate True Hits from High-Scoring Decoys in Virtual Screening

Luhua Lai, Hao Zheng, Minghua Deng, 2010, J. Chem. Inf. Model..

CavityPlus: a web server for protein cavity detection with pharmacophore modelling, allosteric site identification and covalent ligand binding ability prediction

Weilin Zhang, Luhua Lai, Jianfeng Pei, 2018, Nucleic Acids Res..

Deep Learning Based Regression and Multiclass Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction

Luhua Lai, Jianfeng Pei, Youjun Xu, 2017, J. Chem. Inf. Model..

PharmMapper 2017 update: a web server for potential drug target identification with a comprehensive target pharmacophore database

Xia Wang, Weilin Zhang, Luhua Lai, 2017, Nucleic Acids Res..

Further development and validation of empirical scoring functions for structure-based binding affinity prediction

Luhua Lai, Shaomeng Wang, Renxiao Wang, 2002, J. Comput. Aided Mol. Des..

All-Orientation Search and All-Placement Search in Comparative Molecular Field Analysis

Renxiao Wang, Ying Gao, Luhua Lai, 1998 .

Prediction of potential drug targets based on simple sequence properties

Luhua Lai, Qingliang Li, L. Lai, 2007, BMC Bioinformatics.

A novel method for enzyme design

Luhua Lai, Xiaolei Zhu, L. Lai, 2009, J. Comput. Chem..

Data Mining of Toxic Chemicals: Structure Patterns and QSAR

Luhua Lai, Jiansuo Wang, Youqi Tang, 1999 .

Protein ligand docking based on empirical method for binding affinity estimation

Luhua Lai, Peng Tao, 2001, J. Comput. Aided Mol. Des..

LigBuilder 2: A Practical de Novo Drug Design Approach

Luhua Lai, Yaxia Yuan, Jianfeng Pei, 2011, J. Chem. Inf. Model..

SDOCK: A global protein‐protein docking program using stepwise force‐field potentials

Luhua Lai, Changsheng Zhang, L. Lai, 2011, J. Comput. Chem..

Robustness and modular design of the Drosophila segment polarity network

Luhua Lai, Chao Tang, Qi Ouyang, 2006, Molecular systems biology.

Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge

Yuan Zhao, Yong Xu, Yan Li, 2007, J. Chem. Inf. Model..

Structure-based de novo drug design using 3D deep generative models pdf

Luhua Lai, Jianfeng Pei, Yibo Li, 2021, Chemical science.

Structure-based method for analyzing protein–protein interfaces

Luhua Lai, Renxiao Wang, L. Lai, 2004, Journal of molecular modeling.

Chemically induced dimerization of human nonpancreatic secretory phospholipase A2 by bis-indole derivatives.

Luhua Lai, Chao Fang, Ping Wei, 2008, Journal of medicinal chemistry.

Linear correlation between thermal stability and folding kinetics of lysozyme.

Luhua Lai, Youqi Tang, L. Lai, 2002, Biochemical and biophysical research communications.

Discovery of binding proteins for a protein target using protein–protein docking‐based virtual screening

Qian Wang, Luhua Lai, L. Lai, 2014, Proteins.

Structural, Biochemical, and Dynamic Characterizations of the hRPB8 Subunit of Human RNA Polymerases*

Luhua Lai, Bin Xia, Xianrong Guo, 2006, Journal of Biological Chemistry.

A fast and efficient program for modeling protein loops

Luhua Lai, Youqi Tang, Hongyu Zhang, 1997 .

Discovery of multitarget inhibitors by combining molecular docking with common pharmacophore matching.

Luhua Lai, Jianfeng Pei, Ying Liu, 2008, Journal of medicinal chemistry.

Specificity of trypsin and chymotrypsin: loop-motion-controlled dynamic correlation as a determinant.

Luhua Lai, Wenzhe Ma, L. Lai, 2005, Biophysical journal.

LigBuilder V3: A Multi-Target de novo Drug Design Approach

Luhua Lai, Jianfeng Pei, Yaxia Yuan, 2020, Frontiers in Chemistry.

Optimization of 5-hydroxytryptamines as dual function inhibitors targeting phospholipase A2 and leukotriene A4 hydrolase.

Luhua Lai, Ying Liu, Yujing Zhai, 2013, European journal of medicinal chemistry.

Discovery of dual target inhibitors against cyclooxygenases and leukotriene A4 hydrolyase.

Luhua Lai, Ying Liu, Zheng Chen, 2011, Journal of medicinal chemistry.

Pocket v.2: Further Developments on Receptor‐Based Pharmacophore Modeling.

Luhua Lai, Jing Chen, L. Lai, 2007 .

Allosteric sites can be identified based on the residue–residue interaction energy difference

Luhua Lai, Yifei Qi, L. Lai, 2015, Proteins.

Estimating protein–ligand binding free energy: Atomic solvation parameters for partition coefficient and solvation free energy calculation

Luhua Lai, Jianfeng Pei, Jiaju Zhou, 2004, Proteins.

Discovering potent small molecule inhibitors of cyclophilin A using de novo drug design approach.

Luhua Lai, Jianfeng Pei, Jin Huang, 2009, Journal of medicinal chemistry.

[Modeling of the SARS coronavirus main proteinase and conformational flexibility of the active site].

Luhua Lai, Hao Chen, Jianfeng Pei, 2003, Beijing da xue xue bao. Yi xue ban = Journal of Peking University. Health sciences.

Sequence preference of α-helix N-terminal tetrapeptide.

Luhua Lai, Yifei Qi, Huanhuan Liang, 2012, Protein and peptide letters.

LigBuilder: A Multi-Purpose Program for Structure-Based Drug Design

Luhua Lai, Renxiao Wang, L. Lai, 2000 .

Synergistic and Antagonistic Drug Combinations Depend on Network Topology

Luhua Lai, Jianfeng Pei, Ning Yin, 2014, PloS one.

Potential of mean force for protein–protein interaction studies

Fenglou Mao, Luhua Lai, Lin Jiang, 2002, Proteins.

Discovery of highly potent TNFα inhibitors using virtual screen.

Luhua Lai, Qian Wang, Ying Liu, 2014, European journal of medicinal chemistry.

A Flux Balance of Glucose Metabolism Clarifies the Requirements of the Warburg Effect.

Luhua Lai, Jason W Locasale, Ziwei Dai, 2016, Biophysical journal.

Novel Allosteric Activators for Ferroptosis Regulator Glutathione Peroxidase 4.

Luhua Lai, Ying Liu, Marcus Conrad, 2019, Journal of medicinal chemistry.

A combinatorial score to distinguish biological and nonbiological protein–protein interfaces

Luhua Lai, Qingliang Li, L. Lai, 2006, Proteins.

A novel microfluidic platform for studying mammalian cell chemotaxis in different oxygen environments under zero-flow conditions.

Luhua Lai, Chunxiong Luo, Qi Ouyang, 2015, Biomicrofluidics.

Diverse ways of perturbing the human arachidonic acid metabolic network to control inflammation.

Luhua Lai, Ying Liu, Y. Liu, 2015, Accounts of chemical research.

A free-rotating and self-avoiding chain model for deriving statistical potentials based on protein structures.

Luhua Lai, Jianfeng Pei, Jianfeng Pei, 2007, Biophysical journal.

Isatin compounds as noncovalent SARS coronavirus 3C-like protease inhibitors.

Luhua Lai, Jianfeng Pei, Ying Liu, 2006, Journal of medicinal chemistry.

PSI‐DOCK: Towards highly efficient and accurate flexible ligand docking

Luhua Lai, Jianfeng Pei, Zhenming Liu, 2006, Proteins.

Nonnatural protein–protein interaction-pair design by key residues grafting

Luhua Lai, Xiaolei Zhu, L. Lai, 2007, Proceedings of the National Academy of Sciences.

Calculating Partition Coefficients of Peptides by the Addition Method

Luhua Lai, Peng Tao, Renxiao Wang, 1999 .

Dynamic eicosanoid responses upon different inhibitor and combination treatments on the arachidonic acid metabolic network.

Luhua Lai, Ying Liu, Zongwei Cai, 2012, Molecular bioSystems.

Elucidating the energetics of entropically driven protein-ligand association: calculations of absolute binding free energy and entropy.

Peng Zhang, Luhua Lai, Piotr Cieplak, 2011, The journal of physical chemistry. B.

The substrate specificity of SARS coronavirus 3C-like proteinase

Luhua Lai, Ying Liu, Xiaofeng Han, 2005, Biochemical and Biophysical Research Communications.

Computational design of ligand-binding proteins.

Luhua Lai, L. Lai, Wei Yang, 2017, Current opinion in structural biology.

Flux Balance Analysis of Ammonia Assimilation Network in E. coli Predicts Preferred Regulation Point

Lu Wang, Luhua Lai, Qi Ouyang, 2011, PloS one.

Novel Inhibitors of Toxin HipA Reduce Multidrug Tolerant Persisters.

Luhua Lai, Jianfeng Pei, Ning Yin, 2016, ACS medicinal chemistry letters.

Biosynthesis, Purification, and Substrate Specificity of Severe Acute Respiratory Syndrome Coronavirus 3C-like Proteinase

Luhua Lai, Jianfeng Pei, Ying Liu, 2004, Journal of Biological Chemistry.

A protein engineered to bind uranyl selectively and with femtomolar affinity.

Luhua Lai, Chuan He, Liang Zhang, 2014, Nature chemistry.

Benzo[d]isothiazole 1,1-dioxide derivatives as dual functional inhibitors of 5-lipoxygenase and microsomal prostaglandin E(2) synthase-1.

Luhua Lai, Erchang Shang, Wei Zhu, 2014, Bioorganic & medicinal chemistry letters.

RASSE: A New Method for Structure-Based Drug Design

Luhua Lai, Zhaowen Luo, Renxiao Wang, 1996, J. Chem. Inf. Comput. Sci..

SCORE: A New Empirical Method for Estimating the Binding Affinity of a Protein-Ligand Complex

Luhua Lai, Renxiao Wang, Youqi Tang, 1998 .