World's Best Scientists 2026 revealed!

D-Index & Metrics

Chemistry

D-Index
72
Citations
20865
World Ranking
5205
National Ranking
963

Biology and Biochemistry

D-Index
72
Citations
21460
World Ranking
6209
National Ranking
194

Overview

Luhua Lai is affiliated with Peking University in China, focusing primarily on research within the broad field of Biochemistry, Genetics and Molecular Biology, with a specific emphasis on Molecular Biology, Computational Theory and Mathematics, Materials Chemistry, Organic Chemistry, and Pharmacology. Their work spans multiple interdisciplinary subfields with notable contributions in areas that connect computational methods and chemical sciences.

The scientist has contributed to many topics in the research landscape, notably:

  • Computational Drug Discovery Methods
  • Protein Structure and Dynamics
  • Chemical Synthesis and Analysis
  • Machine Learning in Materials Science
  • Enzyme Structure and Function
  • Click Chemistry and Applications
  • Machine Learning in Bioinformatics

Among Luhua Lai's recent publications are several papers across high-impact venues, such as:

  • Transfer Learning for Drug Discovery, 2020, Journal of Medicinal Chemistry
  • Scutellaria baicalensis extract and baicalein inhibit replication of SARS-CoV-2 and its 3C-like protease in vitro, 2021, Journal of Enzyme Inhibition and Medicinal Chemistry
  • Automatic retrosynthetic route planning using template-free models, 2020, Chemical Science
  • Prediction of liquid-liquid phase separating proteins using machine learning, 2022, BMC Bioinformatics
  • Structure-based de novo drug design using 3D deep generative models, 2021, Chemical Science

Lai's publications commonly appear in several prominent scholarly venues, including:

  • IEEE Transactions on Systems Man and Cybernetics Systems
  • Journal of Chemical Information and Modeling
  • bioRxiv (Cold Spring Harbor Laboratory)
  • arXiv (Cornell University)
  • Chemical Science

Coauthor collaborations play a role in Lai's research output, with frequent partners being:

  • Enrique Herrera-Viedma
  • Karen Panetta
  • Giancarlo Fortino
  • David Mendonça
  • Tadahiko Murata

The focus of Luhua Lai's work integrates computational techniques such as machine learning with traditional disciplines of molecular biology and chemistry to explore drug discovery, protein dynamics, and chemical synthesis. This intersection supports ongoing advancements in designing and predicting biological and chemical phenomena at the molecular level.

Best Publications

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

    Renxiao Wang;Luhua Lai;Shaomeng Wang

  • 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

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

    Tiejun Cheng;Yuan Zhao;Xun Li;Fu Lin

  • A New Atom-Additive Method for Calculating Partition Coefficients

    Renxiao Wang;and Ying Fu;Luhua Lai

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

    Renxiao Wang;Ying Gao;Luhua Lai

  • Arabidopsis pollen tube integrity and sperm release are regulated by RALF-mediated signaling

    Zengxiang Ge;Tabata Bergonci;Tabata Bergonci;Yuling Zhao;Yanjiao Zou

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

    Renxiao Wang;Liang Liu;Luhua Lai;Youqi Tang

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

    Tanlin Sun;Bo Zhou;Luhua Lai;Jianfeng Pei

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

    Keqiang Fan;Ping Wei;Qian Feng;Sidi Chen

  • Deep Learning for Drug-Induced Liver Injury.

    Youjun Xu;Ziwei Dai;Fangjin Chen;Shuaishi Gao

  • 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

  • Synthesis, fungicidal activity, and 3D-QSAR of pyridazinone-substituted 1,3,4-oxadiazoles and 1,3,4-thiadiazoles.

    Xia-Juan Zou;Lu-Hua Lai;Gui-Yu Jin;Zu-Xing Zhang

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

    Lu Zhou;Mike Bosscher;Changsheng Zhang;Salih Özçubukçu

  • Transfer Learning for Drug Discovery

    Chenjing Cai;Shiwei Wang;Youjun Xu;Weilin Zhang

  • Scutellaria baicalensis extract and baicalein inhibit replication of SARS-CoV-2 and its 3C-like protease in vitro .

    Hongbo Liu;Fei Ye;Qi Sun;Hao Liang

  • CH···O Hydrogen Bonds at Protein-Protein Interfaces

    Lin Jiang;Luhua Lai

  • Calculating partition coefficient by atom-additive method

    Renxiao Wang;Ying Gao;Luhua Lai

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

    Youjun Xu;Jianfeng Pei;Luhua Lai

  • LigBuilder 2: A Practical de Novo Drug Design Approach

    Yaxia Yuan;Jianfeng Pei;Luhua Lai

  • Finding multiple target optimal intervention in disease‐related molecular network

    Kun Yang;Hongjun Bai;Qi Ouyang;Luhua Lai

  • Formation of amyloid fibrils from fully reduced hen egg white lysozyme.

    Aoneng Cao;Daoying Hu;Luhua Lai

  • Automatic retrosynthetic route planning using template-free models

    Kangjie Lin;Youjun Xu;Jianfeng Pei;Luhua Lai

  • Scutellaria baicalensis extract and baicalein inhibit replication of SARS-CoV-2 and its 3C-like protease in vitro

    Hongbo Liu;Fei Ye;Qi Sun;Hao Liang

Frequent Co-Authors

Qian Wang
Qian Wang Peking University
Hualiang Jiang
Hualiang Jiang Chinese Academy of Sciences
Zhirong Liu
Zhirong Liu Peking University
Xu Shen
Xu Shen Nanjing University of Chinese Medicine
Sung-Hou Kim
Sung-Hou Kim University of California, Berkeley
Jason W. Locasale
Jason W. Locasale Duke University
Xin Liu
Xin Liu Chinese Academy of Sciences
Li-Jia Qu
Li-Jia Qu Peking University
Xun Xu
Xun Xu Beijing Genomics Institute
huanming yang
huanming yang Beijing Genomics Institute

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