Luhua Lai

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 64

Top Topics

Molecular Dynamics Simulations

Binding Protein

Top Venues

Journal of chemical information and modeling

Chemical science

Nature communications

This page only lists publications with an associated author ORCID identifier.

Publications

Jintao Zhu, Zhonghui Gu, Jianfeng Pei, Luhua Lai
DiffBindFR: an SE(3) equivariant network for flexible protein-ligand docking. Chemical science 15 (21) (2024)
Jintao Zhu, Zhonghui Gu, Jianfeng Pei, Luhua Lai
DiffBindFR: an SE(3) equivariant network for flexible protein-ligand docking. Chemical science 15 (21) (2024)
Dongbao Yin, Ruoyao Xiong, Zhiheng Yang, Jianfei Feng, Wenzhe Liu, Shiyun Li, Mingyao Li, Hao Ruan, Jie Li, Lidong Li, Luhua Lai, Xuefeng Guo
Mapping Full Conformational Transition Dynamics of Intrinsically Disordered Proteins Using a Single-Molecule Nanocircuit. ACS nano (2024)
Junren Li, Kangjie Lin, Jianfeng Pei, Luhua Lai
Challenging Complexity with Simplicity: Rethinking the Role of Single-Step Models in Computer-Aided Synthesis Planning. Journal of chemical information and modeling (2024)
Fanhao Wang, Yuzhe Wang, Laiyi Feng, Changsheng Zhang, Luhua Lai
Target-Specific De Novo Peptide Binder Design with DiffPepBuilder. Journal of chemical information and modeling (2024)
Junren Li, Kangjie Lin, Jianfeng Pei, Luhua Lai
Challenging Complexity with Simplicity: Rethinking the Role of Single-Step Models in Computer-Aided Synthesis Planning. Journal of chemical information and modeling 64 (14) (2024)
Juan Xie, Weilin Zhang, Xiaolei Zhu, Minghua Deng, Luhua Lai
Coevolution-based prediction of key allosteric residues for protein function regulation. eLife 12 (2023)
Juan Xie, Weilin Zhang, Xiaolei Zhu, Minghua Deng, Luhua Lai
Coevolution-based prediction of key allosteric residues for protein function regulation. eLife 12 (2023)
Juan Xie, Weilin Zhang, Xiaolei Zhu, Minghua Deng, Luhua Lai
Coevolution-based prediction of key allosteric residues for protein function regulation. eLife 12 (2023)
Juan Xie, Gaoxiang Pan, Yibo Li, Luhua Lai
How protein topology controls allosteric regulations. The Journal of chemical physics 158 (10) (2023)
Juan Xie, Weilin Zhang, Xiaolei Zhu, Minghua Deng, Luhua Lai
Coevolution-based prediction of key allosteric residues for protein function regulation. eLife 12 (2023)
Jiaxiao Chen, Zhonghui Gu, Youjun Xu, Minghua Deng, Luhua Lai, Jianfeng Pei
QuoteTarget: A sequence-based transformer protein language model to identify potentially druggable protein targets. Protein science : a publication of the Protein Society 32 (2) (2023)
Jiaxiao Chen, Zhonghui Gu, Youjun Xu, Minghua Deng, Luhua Lai, Jianfeng Pei
QuoteTarget: A sequence-based transformer protein language model to identify potentially druggable protein targets. Protein science : a publication of the Protein Society 32 (2) (2023)
Jiaxiao Chen, Zhonghui Gu, Youjun Xu, Minghua Deng, Luhua Lai, Jianfeng Pei
QuoteTarget: A sequence-based transformer protein language model to identify potentially druggable protein targets. Protein science : a publication of the Protein Society 32 (2) (2023)
Xiaoyu Qing, Qian Wang, Hanyu Xu, Pei Liu, Luhua Lai
Designing Cyclic-Constrained Peptides to Inhibit Human Phosphoglycerate Dehydrogenase. Molecules (Basel, Switzerland) 28 (17) (2023)
Juan Xie, Weilin Zhang, Xiaolei Zhu, Minghua Deng, Luhua Lai
Coevolution-based prediction of key allosteric residues for protein function regulation. eLife 12 (2023)
Zhao-Xi Wang, Bing Liu, Tian Yang, Daqi Yu, Chu Zhang, Liming Zheng, Jin Xie, Bin Liu, Mengxi Liu, Hailin Peng, Luhua Lai, Qi Ouyang, Songying Ouyang, Yong-An Zhang
Structure of the Spring Viraemia of Carp Virus Ribonucleoprotein Complex Reveals Its Assembly Mechanism and Application in Antiviral Drug Screening. Journal of virology (2023)
Jintao Zhu, Luhua Lai, Jianfeng Pei
Toward In Silico Design of Protein-Protein Interaction Stabilizers. ACS central science 9 (5) (2023)
Jiawei Ding, Xiangting Li, Jiangchuan Shen, Yiling Zhao, Shuchen Zhong, Luhua Lai, Hengyao Niu, Zhi Qi
ssDNA accessibility of Rad51 is regulated by orchestrating multiple RPA dynamics. Nature communications 14 (1) (2023)
Juan Xie, Weilin Zhang, Xiaolei Zhu, Minghua Deng, Luhua Lai
Coevolution-based prediction of key allosteric residues for protein function regulation. eLife 12 (2023)
Jiawei Ding, Xiangting Li, Jiangchuan Shen, Yiling Zhao, Shuchen Zhong, Luhua Lai, Hengyao Niu, Zhi Qi
ssDNA accessibility of Rad51 is regulated by orchestrating multiple RPA dynamics. Nature communications 14 (1) (2023)
Wenzhe Liu, Limin Chen, Dongbao Yin, Zhiheng Yang, Jianfei Feng, Qi Sun, Luhua Lai, Xuefeng Guo
Visualizing single-molecule conformational transition and binding dynamics of intrinsically disordered proteins. Nature communications 14 (1) (2023)
Jiawei Ding, Xiangting Li, Jiangchuan Shen, Yiling Zhao, Shuchen Zhong, Luhua Lai, Hengyao Niu, Zhi Qi
ssDNA accessibility of Rad51 is regulated by orchestrating multiple RPA dynamics. Nature communications 14 (1) (2023)
Shiwei Wang, Haoyu Lin, Zhixian Huang, Yufeng He, Xiaobing Deng, Youjun Xu, Jianfeng Pei, Luhua Lai
CavitySpace: A Database of Potential Ligand Binding Sites in the Human Proteome. Biomolecules 12 (7) (2022)
Sheng Zhong, Ling Li, Zhijuan Wang, Zengxiang Ge, Qiyun Li, Andrea Bleckmann, Jizong Wang, Zihan Song, Yihao Shi, Tianxu Liu, Luhan Li, Huabin Zhou, Yanyan Wang, Li Zhang, Hen-Ming Wu, Luhua Lai, Hongya Gu, Juan Dong, Alice Y Cheung, Thomas Dresselhaus, Li-Jia Qu
RALF peptide signaling controls the polytubey block in Arabidopsis . Science (New York, N.Y.) 375 (6578) (2022)
Qiaojing Huang, Yanyan Wang, Zhirong Liu, Luhua Lai
The Regulatory Roles of Intrinsically Disordered Linker in VRN1-DNA Phase Separation. International journal of molecular sciences 23 (9) (2022)
Chenjing Cai, Haoyu Lin, Hongyi Wang, Youjun Xu, Qi Ouyang, Luhua Lai, Jianfeng Pei
miDruglikeness: Subdivisional Drug-Likeness Prediction Models Using Active Ensemble Learning Strategies. Biomolecules 13 (1) (2022)
Chenjing Cai, Haoyu Lin, Hongyi Wang, Youjun Xu, Qi Ouyang, Luhua Lai, Jianfeng Pei
miDruglikeness: Subdivisional Drug-Likeness Prediction Models Using Active Ensemble Learning Strategies. Biomolecules 13 (1) (2022)
Jiale Liu, Changsheng Zhang, Luhua Lai
GeoPacker: A novel deep learning framework for protein side-chain modeling. Protein science : a publication of the Protein Society 31 (12) (2022)
Chenjing Cai, Haoyu Lin, Hongyi Wang, Youjun Xu, Qi Ouyang, Luhua Lai, Jianfeng Pei
miDruglikeness: Subdivisional Drug-Likeness Prediction Models Using Active Ensemble Learning Strategies. Biomolecules 13 (1) (2022)
Jiaxiao Chen, Zhonghui Gu, Youjun Xu, Minghua Deng, Luhua Lai, Jianfeng Pei
QuoteTarget: A sequence-based transformer protein language model to identify potentially druggable protein targets. Protein science : a publication of the Protein Society (2022)
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, Shuhao Zhang, Weilin Zhang, Luhua Lai, Jianfeng Pei
MolMiner: You Only Look Once for Chemical Structure Recognition. Journal of chemical information and modeling 62 (22) (2022)
Hengyi Li, Changsheng Zhang, Xi Chen, Hantian You, Luhua Lai
Tailoring Escherichia coli Chemotactic Sensing towards Cadmium by Computational Redesign of Ribose-Binding Protein. mSystems 7 (1) (2022)
Weixin Xie, Fanhao Wang, Yibo Li, Luhua Lai, Jianfeng Pei
Advances and Challenges in De Novo Drug Design Using Three-Dimensional Deep Generative Models. Journal of chemical information and modeling 62 (10) (2022)
Xi Chen, Shuangyu Bi, Xiaomin Ma, Victor Sourjik, Luhua Lai
Discovery of a New Chemoeffector for Escherichia coli Chemoreceptor Tsr and Identification of a Molecular Mechanism of Repellent Sensing. ACS bio & med chem Au 2 (4) (2022)
Xi Chen, Shuangyu Bi, Xiaomin Ma, Victor Sourjik, Luhua Lai
Discovery of a New Chemoeffector for Escherichia coli Chemoreceptor Tsr and Identification of a Molecular Mechanism of Repellent Sensing. ACS bio & med chem Au 2 (4) (2022)
Qiaojing Huang, Luhua Lai, Zhirong Liu
Quantitative Analysis of Dynamic Allostery. Journal of chemical information and modeling 62 (10) (2022)
Chenjing Cai, Haoyu Lin, Hongyi Wang, Youjun Xu, Qi Ouyang, Luhua Lai, Jianfeng Pei
miDruglikeness: Subdivisional Drug-Likeness Prediction Models Using Active Ensemble Learning Strategies. Biomolecules 13 (1) (2022)
Dennis C Liotta, James C Barrow, Kelly Chibale, Maria Laura Bolognesi, Stuart J Conway, William Alexander Denny, Ke Ding, Stefan A Laufer, Luhua Lai, Hong Liu, Nouri Neamati, Takayoshi Suzuki, Nicholas A Meanwell, Wendy B Young
Simplifying Submission Requirements for the Journal of Medicinal Chemistry. Journal of medicinal chemistry 64 (12) (2021)
Qiaojing Huang, Pengbo Song, Yixin Chen, Zhirong Liu, Luhua Lai
Allosteric Type and Pathways Are Governed by the Forces of Protein-Ligand Binding. The journal of physical chemistry letters 12 (22) (2021)
Yibo Li, Jianfeng Pei, Luhua Lai
Structure-based de novo drug design using 3D deep generative models. Chemical science 12 (41) (2021)
Dapeng Ju, Wei Zhang, Jiawei Yan, Haijiao Zhao, Wei Li, Jiawen Wang, Meimei Liao, Zhancong Xu, Zhiqiang Wang, Guanshen Zhou, Long Mei, Nannan Hou, Shuhua Ying, Tao Cai, She Chen, Xiaowen Xie, Luhua Lai, Chao Tang, Noheon Park, Joseph S Takahashi, Niu Huang, Xiangbing Qi, Eric Erquan Zhang
Chemical perturbations reveal that RUVBL2 regulates the circadian phase in mammals. Science translational medicine 12 (542) (2021)
Juan Xie, Shiwei Wang, Youjun Xu, Minghua Deng, Luhua Lai
Uncovering the Dominant Motion Modes of Allosteric Regulation Improves Allosteric Site Prediction. Journal of chemical information and modeling 62 (1) (2021)
Xiangyu Sun, Luhua Lai
Protein Fibrils Formed by Rationally Designed α-Helical Peptides. Langmuir : the ACS journal of surfaces and colloids 36 (22) (2020)
Hao Liang, Hongbo Liu, Yi Kuang, Limin Chen, Min Ye, Luhua Lai
Discovery of Targeted Covalent Natural Products against PLK1 by Herb-Based Screening. Journal of chemical information and modeling 60 (9) (2020)
Jinxin Liu, Jianfeng Pei, Luhua Lai
A combined computational and experimental strategy identifies mutations conferring resistance to drugs targeting the BCR-ABL fusion protein. Communications biology 3 (1) (2020)
Kangjie Lin, Youjun Xu, Jianfeng Pei, Luhua Lai
Automatic retrosynthetic route planning using template-free models. Chemical science 11 (12) (2020)
Hao Ruan, Chen Yu, Xiaogang Niu, Weilin Zhang, Hanzhong Liu, Limin Chen, Ruoyao Xiong, Qi Sun, Changwen Jin, Ying Liu, Luhua Lai
Computational strategy for intrinsically disordered protein ligand design leads to the discovery of p53 transactivation domain I binding compounds that activate the p53 pathway. Chemical science 12 (8) (2020)
Chenjing Cai, Shiwei Wang, Youjun Xu, Weilin Zhang, Ke Tang, Qi Ouyang, Luhua Lai, Jianfeng Pei
Transfer Learning for Drug Discovery. Journal of medicinal chemistry 63 (16) (2020)
Changdong He, Shuang Wu, Dangliang Liu, Changbiao Chi, Weilin Zhang, Ming Ma, Luhua Lai, Suwei Dong
Glycopeptide Self-Assembly Modulated by Glycan Stereochemistry through Glycan-Aromatic Interactions. Journal of the American Chemical Society 142 (40) (2020)
Ziwei Dai, Shiyu Yang, Liyan Xu, Hongrong Hu, Kun Liao, Jianghuang Wang, Qian Wang, Shuaishi Gao, Bo Li, Luhua Lai
Identification of Cancer-associated metabolic vulnerabilities by modeling multi-objective optimality in metabolism. Cell communication and signaling : CCS 17 (1) (2019)
Huabin Zhou, Zihan Song, Sheng Zhong, Linyu Zuo, Zhi Qi, Li-Jia Qu, Luhua Lai
Mechanism of DNA-Induced Phase Separation for Transcriptional Repressor VRN1. Angewandte Chemie (International ed. in English) 58 (15) (2019)
Zhihua Wang, Hao Liang, Haijie Cao, Bingjie Zhang, Jun Li, Wenqiong Wang, Shanshan Qin, Yuefei Wang, Lijiang Xuan, Luhua Lai, Wenqing Shui
Efficient ligand discovery from natural herbs by integrating virtual screening, affinity mass spectrometry and targeted metabolomics. The Analyst 144 (9) (2019)
Ling Gao, Qitao Song, Hao Liang, Yuntao Zhu, Tiantian Wei, Na Dong, Junyu Xiao, Feng Shao, Luhua Lai, Xing Chen
Legionella effector SetA as a general O-glucosyltransferase for eukaryotic proteins. Nature chemical biology 15 (3) (2019)
Cong Li, Xiaobing Deng, Weilin Zhang, Xiaowen Xie, Marcus Conrad, Ying Liu, José Pedro Friedmann Angeli, Luhua Lai
Novel Allosteric Activators for Ferroptosis Regulator Glutathione Peroxidase 4. Journal of medicinal chemistry 62 (1) (2018)
Michael A Reid, Annamarie E Allen, Shiyu Liu, Maria V Liberti, Pei Liu, Xiaojing Liu, Ziwei Dai, Xia Gao, Qian Wang, Ying Liu, Luhua Lai, Jason W Locasale
Serine synthesis through PHGDH coordinates nucleotide levels by maintaining central carbon metabolism. Nature communications 9 (1) (2018)
Xiangjun Chen, Xiaolin Sun, Wei Yang, Bing Yang, Xiaozhen Zhao, Shuting Chen, Lili He, Hui Chen, Changmei Yang, Le Xiao, Zai Chang, Jianping Guo, Jing He, Fuping Zhang, Fang Zheng, Zhibin Hu, Zhiyong Yang, Jizhong Lou, Wenjie Zheng, Hai Qi, Chenqi Xu, Hong Zhang, Hongying Shan, Xu-Jie Zhou, Qingwen Wang, Yi Shi, Luhua Lai, Zhan-Guo Li, Wanli Liu
An autoimmune disease variant of IgG1 modulates B cell activation and differentiation. Science (New York, N.Y.) 362 (6415) (2018)
Xiang Li, Youjun Xu, Luhua Lai, Jianfeng Pei
Prediction of Human Cytochrome P450 Inhibition Using a Multitask Deep Autoencoder Neural Network. Molecular pharmaceutics 15 (10) (2018)
Hongbo Liu, Hao Liang, Hu Meng, Xiaobing Deng, Xiaoling Zhang, Luhua Lai
A novel allosteric inhibitor that prevents IKKβ activation. MedChemComm 9 (2) (2018)
Weilin Zhang, Jianfeng Pei, Luhua Lai
Computational Multitarget Drug Design. Journal of chemical information and modeling 57 (3) (2017)
Yajie Liu, Dong Liu, Wei Yang, Xia-Ling Wu, Luhua Lai, Wen-Bin Zhang
Tuning SpyTag-SpyCatcher mutant pairs toward orthogonal reactivity encryption. Chemical science 8 (9) (2017)
Weilin Zhang, Jianfeng Pei, Luhua Lai
Statistical Analysis and Prediction of Covalent Ligand Targeted Cysteine Residues. Journal of chemical information and modeling 57 (6) (2017)
Youjun Xu, Jianfeng Pei, Luhua Lai
Deep Learning Based Regression and Multiclass Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction. Journal of chemical information and modeling 57 (11) (2017)
Zengxiang Ge, Tabata Bergonci, Yuling Zhao, Yanjiao Zou, Shuo Du, Ming-Che James Liu, Xingju Luo, Hao Ruan, Liliana E García-Valencia, Sheng Zhong, Saiying Hou, Qingpei Huang, Luhua Lai, Daniel S Moura, Hongya Gu, Juan Dong, Hen-Ming Wu, Thomas Dresselhaus, Junyu Xiao, Alice Y Cheung, Li-Jia Qu
Arabidopsis pollen tube integrity and sperm release are regulated by RALF-mediated signaling. Science (New York, N.Y.) 358 (6370) (2017)