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2020 – today
- 2024
[j44]Junren Li
, Kangjie Lin, Jianfeng Pei, Luhua Lai:
Challenging Complexity with Simplicity: Rethinking the Role of Single-Step Models in Computer-Aided Synthesis Planning. J. Chem. Inf. Model. 64(14): 5470-5479 (2024)- 2022
- [j43]Xiaoquan Chu, Tanlin Sun, Qian Li, Youjun Xu, Zhuqing Zhang, Luhua Lai, Jianfeng Pei:
Prediction of liquid-liquid phase separating proteins using machine learning. BMC Bioinform. 23(1): 72 (2022) - [j42]Juan Xie, Shiwei Wang, Youjun Xu, Minghua Deng, Luhua Lai:
Uncovering the Dominant Motion Modes of Allosteric Regulation Improves Allosteric Site Prediction. J. Chem. Inf. Model. 62(1): 187-195 (2022) - [j41]Weixin Xie, Fanhao Wang, Yibo Li, Luhua Lai, Jianfeng Pei:
Advances and Challenges in De Novo Drug Design Using Three-Dimensional Deep Generative Models. J. Chem. Inf. Model. 62(10): 2269-2279 (2022) - [j40]Qiaojing Huang, Luhua Lai, Zhirong Liu:
Quantitative Analysis of Dynamic Allostery. J. Chem. Inf. Model. 62(10): 2538-2549 (2022) - [j39]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. J. Chem. Inf. Model. 62(22): 5321-5328 (2022) - [i3]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. CoRR abs/2205.11016 (2022) - 2021
- [j38]Shiwei Wang, Qi Sun, Youjun Xu, Jianfeng Pei, Luhua Lai:
A transferable deep learning approach to fast screen potential antiviral drugs against SARS-CoV-2. Briefings Bioinform. 22(6) (2021) - [j37]Yuxia Mao, Shiliang Li, Bojie Gong, Luhua Lai, Gaoqi He, Honglin Li:
ePharmer: An integrated and graphical software for pharmacophore-based virtual screening. J. Comput. Chem. 42(30): 2181-2195 (2021) - [j36]Yuxia Mao, Shiliang Li, Bojie Gong, Luhua Lai, Gaoqi He, Honglin Li:
Cover Image. J. Comput. Chem. 42(30): i (2021) - [i2]Yibo Li, Jianfeng Pei, Luhua Lai:
Learning to design drug-like molecules in three-dimensional space using deep generative models. CoRR abs/2104.08474 (2021) - 2020
- [j35]Hao Liang, Hongbo Liu, Yi Kuang, Limin Chen, Min Ye, Luhua Lai:
Discovery of Targeted Covalent Natural Products against PLK1 by Herb-Based Screening. J. Chem. Inf. Model. 60(9): 4350-4358 (2020)
2010 – 2019
- 2018
- [j34]Yuan-Ho Chen, Chung-Yi Li, Luhua Lai:
Fine-Tuning Accuracy Using Conditional Probability of the Bottom Sign-Bit in Fixed-Width Modified Booth Multiplier. Circuits Syst. Signal Process. 37(7): 3115-3130 (2018) - [j33]Youjun Xu, Shiwei Wang, Qiwan Hu, Shuaishi Gao, Xiaomin Ma, Weilin Zhang, Yihang Shen, Fangjin Chen, Luhua Lai, Jianfeng Pei:
CavityPlus: a web server for protein cavity detection with pharmacophore modelling, allosteric site identification and covalent ligand binding ability prediction. Nucleic Acids Res. 46(Webserver-Issue): W374-W379 (2018) - [j32]Tanlin Sun, Luhua Lai, Jianfeng Pei:
Analysis of protein features and machine learning algorithms for prediction of druggable proteins. Quant. Biol. 6(4): 334-343 (2018) - 2017
- [j31]Tanlin Sun, Bo Zhou, Luhua Lai, Jianfeng Pei:
Sequence-based prediction of protein protein interaction using a deep-learning algorithm. BMC Bioinform. 18(1): 277:1-277:8 (2017) - [j30]Weilin Zhang, Jianfeng Pei, Luhua Lai:
Computational Multitarget Drug Design. J. Chem. Inf. Model. 57(3): 403-412 (2017) - [j29]Weilin Zhang, Jianfeng Pei, Luhua Lai:
Statistical Analysis and Prediction of Covalent Ligand Targeted Cysteine Residues. J. Chem. Inf. Model. 57(6): 1453-1460 (2017) - [j28]Youjun Xu, Jianfeng Pei, Luhua Lai:
Deep Learning Based Regression and Multiclass Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction. J. Chem. Inf. Model. 57(11): 2672-2685 (2017) - [j27]Xia Wang, Yihang Shen, Shiwei Wang, Shiliang Li, Weilin Zhang, Xiaofeng Liu, Luhua Lai, Jianfeng Pei, Honglin Li:
PharmMapper 2017 update: a web server for potential drug target identification with a comprehensive target pharmacophore database. Nucleic Acids Res. 45(Webserver-Issue): W356-W360 (2017) - [i1]Youjun Xu, Jianfeng Pei, Luhua Lai:
Molecular Graph Encoding Convolutional Neural Networks for Automatic Chemical Feature Extraction. CoRR abs/1704.04718 (2017) - 2016
- [j26]Xiaomin Ma, Hu Meng, Luhua Lai:
Motions of Allosteric and Orthosteric Ligand-Binding Sites in Proteins are Highly Correlated. J. Chem. Inf. Model. 56(9): 1725-1733 (2016) - 2015
- [j25]Youjun Xu, Ziwei Dai, Fangjin Chen, Shuaishi Gao, Jianfeng Pei, Luhua Lai:
Deep Learning for Drug-Induced Liver Injury. J. Chem. Inf. Model. 55(10): 2085-2093 (2015) - [j24]Jing Yuan, Luhua Lai, Chao Tang:
The Center for Quantitative Biology at Peking University. Quant. Biol. 3(1): 1-3 (2015) - 2014
- [j23]Xia Wang, Haipeng Chen, Feng Yang, Jiayu Gong, Shiliang Li, Jianfeng Pei, Xiaofeng Liu, Hualiang Jiang, Luhua Lai, Honglin Li:
iDrug: a web-accessible and interactive drug discovery and design platform. J. Cheminformatics 6(1): 28 (2014) - [j22]Erchang Shang, Yaxia Yuan, Xinyi Chen, Ying Liu, Jianfeng Pei, Luhua Lai:
De Novo Design of Multitarget Ligands with an Iterative Fragment-Growing Strategy. J. Chem. Inf. Model. 54(4): 1235-1241 (2014) - 2013
- [j21]Fan Jin, Chen Yu, Luhua Lai, Zhirong Liu:
Ligand Clouds around Protein Clouds: A Scenario of Ligand Binding with Intrinsically Disordered Proteins. PLoS Comput. Biol. 9(10) (2013) - 2011
- [j20]Changsheng Zhang, Luhua Lai:
SDOCK: A global protein-protein docking program using stepwise force-field potentials. J. Comput. Chem. 32(12): 2598-2612 (2011) - [j19]Zhenming Liu, Bo Li, Xia Li, Liang Ren Zhang, Luhua Lai:
Identification of Small-Molecule Inhibitors against Human Leukocyte Antigen-Death Receptor 4 (HLA-DR4) Through a Comprehensive Strategy. J. Chem. Inf. Model. 51(2): 326-334 (2011) - [j18]Yaxia Yuan, Jianfeng Pei, Luhua Lai:
LigBuilder 2: A Practical de Novo Drug Design Approach. J. Chem. Inf. Model. 51(5): 1083-1091 (2011) - [j17]Zhenming Liu, Bo Li, Xia Li, Liang Ren Zhang, Luhua Lai:
Correction to Identification of Small-Molecule Inhibitors against Human Leukocyte Antigen-Death Receptor 4 (HLA-DR4) Through a Comprehensive Strategy. J. Chem. Inf. Model. 51(7): 1737 (2011) - [j16]Shan He, Luhua Lai:
Molecular Docking and Competitive Binding Study Discovered Different Binding Modes of Microsomal Prostaglandin E Synthase-1 Inhibitors. J. Chem. Inf. Model. 51(12): 3254-3261 (2011) - 2010
- [j15]Dengguo Wei, Hao Zheng, Naifang Su, Minghua Deng, Luhua Lai:
Binding Energy Landscape Analysis Helps to Discriminate True Hits from High-Scoring Decoys in Virtual Screening. J. Chem. Inf. Model. 50(10): 1855-1864 (2010)
2000 – 2009
- 2009
- [j14]Xiaolei Zhu, Luhua Lai:
A novel method for enzyme design. J. Comput. Chem. 30(2): 256-267 (2009) - 2007
- [j13]Zhuqing Zhang, Hao Chen, Luhua Lai:
Identification of amyloid fibril-forming segments based on structure and residue-based statistical potential. Bioinform. 23(17): 2218-2225 (2007) - [j12]Qingliang Li, Luhua Lai:
Prediction of potential drug targets based on simple sequence properties. BMC Bioinform. 8 (2007) - [j11]Qingliang Li, Andreas Bender, Jianfeng Pei, Luhua Lai:
A Large Descriptor Set and a Probabilistic Kernel-Based Classifier Significantly Improve Druglikeness Classification. J. Chem. Inf. Model. 47(5): 1776-1786 (2007) - [j10]Tiejun Cheng, Yuan Zhao, Xun Li, Fu Lin, Yong Xu, Xing-long Zhang, Yan Li, Renxiao Wang, Luhua Lai:
Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge. J. Chem. Inf. Model. 47(6): 2140-2148 (2007) - [j9]Kun Yang, Wenzhe Ma, Huanhuan Liang, Qi Ouyang, Chao Tang, Luhua Lai:
Dynamic Simulations on the Arachidonic Acid Metabolic Network. PLoS Comput. Biol. 3(3) (2007) - 2006
- [j8]Jing Chen, Luhua Lai:
Pocket v.2: Further Developments on Receptor-Based Pharmacophore Modeling. J. Chem. Inf. Model. 46(6): 2684-2691 (2006) - 2005
- [j7]Zhenming Liu, Changkang Huang, Keqiang Fan, Ping Wei, Hao Chen, Shiyong Liu, Jianfeng Pei, Lei Shi, Bo Li, Kun Yang, Ying Liu, Luhua Lai:
Virtual Screening of Novel Noncovalent Inhibitors for SARS-CoV 3C-like Proteinase. J. Chem. Inf. Model. 45(1): 10-17 (2005) - [j6]Jianfeng Pei, Hao Chen, Zhenming Liu, Xiaofeng Han, Qi Wang, Bin Shen, Jiaju Zhou, Luhua Lai:
Improving the Quality of 3D-QSAR by Using Flexible-Ligand Receptor Models. J. Chem. Inf. Model. 45(6): 1920-1933 (2005) - 2002
- [j5]Renxiao Wang, Luhua Lai, Shaomeng Wang:
Further development and validation of empirical scoring functions for structure-based binding affinity prediction. J. Comput. Aided Mol. Des. 16(1): 11-26 (2002) - 2001
- [j4]Peng Tao, Luhua Lai:
Protein ligand docking based on empirical method for binding affinity estimation. J. Comput. Aided Mol. Des. 15(5): 429-446 (2001)
1990 – 1999
- 1999
- [j3]Jiansuo Wang, Luhua Lai, Youqi Tang:
Structural Features of Toxic Chemicals for Specific Toxicity. J. Chem. Inf. Comput. Sci. 39(6): 1173-1189 (1999) - 1997
- [j2]Renxiao Wang, Ying Fu, Luhua Lai:
A New Atom-Additive Method for Calculating Partition Coefficients. J. Chem. Inf. Comput. Sci. 37(3): 615-621 (1997) - 1996
- [j1]Zhaowen Luo, Renxiao Wang, Luhua Lai:
RASSE: A New Method for Structure-Based Drug Design. J. Chem. Inf. Comput. Sci. 36(6): 1187-1194 (1996)
Coauthor Index
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