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ORCIDHuanxiang Liu
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- affiliation: Department of Chemistry, Lanzhou University, Lanzhou, China
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2020 – today
- 2024
[j52]Yanan Tian, Chenbin Wang, Ruiqiang Lu, Henry H. Y. Tong, Xiaoqing Gong, Jiayue Qiu, Shaoliang Peng, Xiaojun Yao, Huanxiang Liu
:
3DSGIMD: An accurate and interpretable molecular property prediction method using 3D spatial graph focusing network and structure-based feature fusion. Future Gener. Comput. Syst. 161: 189-200 (2024)- [j51]Shukai Gu, Yuwei Yang, Yihao Zhao, Jiayue Qiu, Xiaorui Wang, Henry Hoi Yee Tong, Liwei Liu, Xiaozhe Wan, Huanxiang Liu, Tingjun Hou, Yu Kang:
Evaluation of AlphaFold2 Structures for Hit Identification across Multiple Scenarios. J. Chem. Inf. Model. 64(9): 3630-3639 (2024) - [j50]Shuo Liu, Jialiang Yu, Ningxi Ni, Zidong Wang, Mengyun Chen, Yuquan Li, Chen Xu, Yahao Ding, Jun Zhang, Xiaojun Yao, Huanxiang Liu:
Versatile Framework for Drug-Target Interaction Prediction by Considering Domain-Specific Features. J. Chem. Inf. Model. 64(14): 5646-5656 (2024) - [j49]Lingling Wang, Shu Li, Sutong Xiang, Huanxiang Liu, Huiyong Sun:
Elucidating the Selective Mechanism of Drugs Targeting Cyclin-Dependent Kinases with Integrated MetaD-US Simulation. J. Chem. Inf. Model. 64(17): 6899-6911 (2024) - 2023
- [j48]Yanan Tian, Xiaorui Wang, Xiaojun Yao, Huanxiang Liu, Ying Yang:
Predicting molecular properties based on the interpretable graph neural network with multistep focus mechanism. Briefings Bioinform. 24(1) (2023) - [j47]Shukai Gu, Chao Shen, Jiahui Yu, Hong Zhao, Huanxiang Liu, Liwei Liu, Rong Sheng, Lei Xu, Zhe Wang, Tingjun Hou, Yu Kang:
Can molecular dynamics simulations improve predictions of protein-ligand binding affinity with machine learning? Briefings Bioinform. 24(2) (2023) - [j46]Yuan-Qin Huang, Ping Sun, Yi Chen, Huanxiang Liu, Ge-Fei Hao, Bao-An Song:
Bioinformatics toolbox for exploring target mutation-induced drug resistance. Briefings Bioinform. 24(2) (2023) - [j45]Ruiqiang Lu, Jun Wang, Pengyong Li, Yuquan Li, Shuoyan Tan, Yiting Pan, Huanxiang Liu, Peng Gao, Guotong Xie, Xiaojun Yao:
Improving drug-target affinity prediction via feature fusion and knowledge distillation. Briefings Bioinform. 24(3) (2023) - [j44]Yang Yue, Shu Li, Lingling Wang, Huanxiang Liu, Henry H. Y. Tong, Shan He:
MpbPPI: a multi-task pre-training-based equivariant approach for the prediction of the effect of amino acid mutations on protein-protein interactions. Briefings Bioinform. 24(5) (2023) - [j43]Qianqian Zhang, Jianting Han, Yongchang Zhu, Fansen Yu, Xiaopeng Hu, Henry H. Y. Tong, Huanxiang Liu:
Discovery of novel and potent InhA direct inhibitors by ensemble docking-based virtual screening and biological assays. J. Comput. Aided Mol. Des. 37(12): 695-706 (2023) - [j42]An Huang, Xiaolan Xie, Xiaojun Yao, Huanxiang Liu, Xiaoqi Wang, Shaoliang Peng:
HF-DDI: Predicting Drug-Drug Interaction Events Based on Multimodal Hybrid Fusion. J. Comput. Biol. 30(9): 961-971 (2023) - [j41]Yuwei Yang, Chang-Yu Hsieh, Yu Kang, Tingjun Hou, Huanxiang Liu, Xiaojun Yao:
Deep Generation Model Guided by the Docking Score for Active Molecular Design. J. Chem. Inf. Model. 63(10): 2983-2991 (2023) - [j40]Xiaodan Yin, Xiaorui Wang, Yuquan Li, Jike Wang, Yuwei Wang, Yafeng Deng, Tingjun Hou, Huanxiang Liu, Pei Luo, Xiaojun Yao:
CODD-Pred: A Web Server for Efficient Target Identification and Bioactivity Prediction of Small Molecules. J. Chem. Inf. Model. 63(20): 6169-6176 (2023) - [j39]Zhe Wang, Haiyang Zhong, Jintu Zhang, Peichen Pan, Dong Wang, Huanxiang Liu, Xiaojun Yao, Tingjun Hou, Yu Kang:
Small-Molecule Conformer Generators: Evaluation of Traditional Methods and AI Models on High-Quality Data Sets. J. Chem. Inf. Model. 63(21): 6525-6536 (2023) - 2022
- [j38]Zhe Wang, Hong Pan, Huiyong Sun, Yu Kang, Huanxiang Liu, Dongsheng Cao, Tingjun Hou:
fastDRH: a webserver to predict and analyze protein-ligand complexes based on molecular docking and MM/PB(GB)SA computation. Briefings Bioinform. 23(5) (2022) - [j37]Yuwei Yang, Zhenxing Wu, Xiaojun Yao, Yu Kang, Tingjun Hou, Chang-Yu Hsieh, Huanxiang Liu:
Exploring Low-Toxicity Chemical Space with Deep Learning for Molecular Generation. J. Chem. Inf. Model. 62(13): 3191-3199 (2022) - [j36]Yuquan Li, Chang-Yu Hsieh, Ruiqiang Lu, Xiaoqing Gong, Xiaorui Wang, Pengyong Li, Shuo Liu, Yanan Tian, Dejun Jiang, Jiaxian Yan, Qifeng Bai, Huanxiang Liu, Shengyu Zhang, Xiaojun Yao:
An adaptive graph learning method for automated molecular interactions and properties predictions. Nat. Mach. Intell. 4(7): 645-651 (2022) - 2021
- [j35]Qifeng Bai, Shuoyan Tan, Tingyang Xu, Huanxiang Liu, Junzhou Huang, Xiaojun Yao:
MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm. Briefings Bioinform. 22(3) (2021) - [j34]Pengyong Li, Yuquan Li, Chang-Yu Hsieh, Shengyu Zhang, Xianggen Liu, Huanxiang Liu, Sen Song, Xiaojun Yao:
TrimNet: learning molecular representation from triplet messages for biomedicine. Briefings Bioinform. 22(4) (2021) - [j33]Huizhen Ge, Longfei Mao, Jie Zhao, Yuwei Wang, Danfeng Shi, Xing Yang, Xiaorui Wang, Huanxiang Liu, Xiaojun Yao:
Discovery of novel IDO1 inhibitors via structure-based virtual screening and biological assays. J. Comput. Aided Mol. Des. 35(5): 679-694 (2021)
2010 – 2019
- 2019
- [j32]Xiaoli An, Shaoyong Lu, Kun Song, Qiancheng Shen, Meilan Huang, Xiaojun Yao, Huanxiang Liu, Jian Zhang:
Are the Apo Proteins Suitable for the Rational Discovery of Allosteric Drugs? J. Chem. Inf. Model. 59(1): 597-604 (2019) - [j31]Shuangyan Zhou, Yongchang Zhu, Xiaojun Yao, Huanxiang Liu:
Carbon Nanoparticles Inhibit the Aggregation of Prion Protein as Revealed by Experiments and Atomistic Simulations. J. Chem. Inf. Model. 59(5): 1909-1918 (2019) - 2017
- [j30]Lanlan Li, Wei Wei, Wen-Juan Jia, Yongchang Zhu, Yan Zhang, Jiang-Huai Chen, Jiaqi Tian, Huanxiang Liu, Yong-Xing He, Xiaojun Yao:
Discovery of small molecules binding to the normal conformation of prion by combining virtual screening and multiple biological activity evaluation methods. J. Comput. Aided Mol. Des. 31(12): 1053-1062 (2017) - [j29]Huanxiang Liu, Baohuai Sheng, Peixin Ye:
The improved learning rate for regularized regression with RKBSs. Int. J. Mach. Learn. Cybern. 8(4): 1235-1245 (2017) - 2016
- [j28]Hongli Liu, Rui Han, Jiazhong Li, Huanxiang Liu, Lifang Zheng:
Molecular mechanism of R-bicalutamide switching from androgen receptor antagonist to agonist induced by amino acid mutations using molecular dynamics simulations and free energy calculation. J. Comput. Aided Mol. Des. 30(12): 1189-1200 (2016) - 2015
- [j27]Shuyan Li, Jiazhong Li, Lulu Ning, Shaopeng Wang, Yuzhen Niu, Nengzhi Jin, Xiaojun Yao, Huanxiang Liu, Lili Xi:
In Silico Identification of Protein S-Palmitoylation Sites and Their Involvement in Human Inherited Disease. J. Chem. Inf. Model. 55(9): 2015-2025 (2015) - 2014
- [j26]Weiwei Xue, Yihe Ban, Huanxiang Liu, Xiaojun Yao:
Computational Study on the Drug Resistance Mechanism against HCV NS3/4A Protease Inhibitors Vaniprevir and MK-5172 by the Combination Use of Molecular Dynamics Simulation, Residue Interaction Network, and Substrate Envelope Analysis. J. Chem. Inf. Model. 54(2): 621-633 (2014) - 2013
- [j25]Weiwei Xue, Xiaojie Jin, Lulu Ning, Meixia Wang, Huanxiang Liu, Xiaojun Yao:
Exploring the Molecular Mechanism of Cross-Resistance to HIV-1 Integrase Strand Transfer Inhibitors by Molecular Dynamics Simulation and Residue Interaction Network Analysis. J. Chem. Inf. Model. 53(1): 210-222 (2013) - 2012
- [j24]Chengqi Wang, Lili Xi, Shuyan Li, Huanxiang Liu, Xiaojun Yao:
A sequence-based computational model for the prediction of the solvent accessible surface area for α-helix and β-barrel transmembrane residues. J. Comput. Chem. 33(1): 11-17 (2012) - [j23]Weiwei Xue, Huanxiang Liu, Xiaojun Yao:
Molecular mechanism of HIV-1 integrase-vDNA interactions and strand transfer inhibitor action: A molecular modeling perspective. J. Comput. Chem. 33(5): 527-536 (2012) - 2011
- [j22]Shuyan Li, Lili Xi, Jiazhong Li, Chengqi Wang, Beilei Lei, Yulin Shen, Huanxiang Liu, Xiaojun Yao, Biao Li:
In silico prediction of deleterious single amino acid polymorphisms from amino acid sequence. J. Comput. Chem. 32(7): 1211-1216 (2011) - [j21]Juan Du, Huijun Sun, Lili Xi, Jiazhong Li, Ying Yang, Huanxiang Liu, Xiaojun Yao:
Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation. J. Comput. Chem. 32(13): 2800-2809 (2011) - [j20]Ying Yang, Jin Qin, Huanxiang Liu, Xiaojun Yao:
Molecular Dynamics Simulation, Free Energy Calculation and Structure-Based 3D-QSAR Studies of B-RAF Kinase Inhibitors. J. Chem. Inf. Model. 51(3): 680-692 (2011) - [j19]Ying Yang, Yulin Shen, Huanxiang Liu, Xiaojun Yao:
Molecular Dynamics Simulation and Free Energy Calculation Studies of the Binding Mechanism of Allosteric Inhibitors with p38α MAP Kinase. J. Chem. Inf. Model. 51(12): 3235-3246 (2011) - 2010
- [j18]Lili Xi, Juan Du, Shuyan Li, Jiazhong Li, Huanxiang Liu, Xiaojun Yao:
A combined molecular modeling study on gelatinases and their potent inhibitors. J. Comput. Chem. 31(1): 24-42 (2010) - [j17]Jiazhong Li, Shuyan Li, Beilei Lei, Huanxiang Liu, Xiaojun Yao, Mancang Liu, Paola Gramatica:
A new strategy to improve the predictive ability of the local lazy regression and its application to the QSAR study of melanin-concentrating hormone receptor 1 antagonists. J. Comput. Chem. 31(5): 973-985 (2010) - [j16]Juan Du, Lili Xi, Beilei Lei, Jing Lu, Jiazhong Li, Huanxiang Liu, Xiaojun Yao:
Structure-based quantitative structure-activity relationship studies of checkpoint kinase 1 inhibitors. J. Comput. Chem. 31(15): 2783-2793 (2010) - [j15]Iurii Sushko, Sergii Novotarskyi, Robert Körner, Anil Kumar Pandey, Artem Cherkasov, Jiazhong Li, Paola Gramatica, Katja Hansen, Timon Schroeter, Klaus-Robert Müller, Lili Xi, Huanxiang Liu, Xiaojun Yao, Tomas Öberg, Farhad Hormozdiari, Phuong Dao, Süleyman Cenk Sahinalp, Roberto Todeschini, Pavel G. Polishchuk, Anatoly G. Artemenko, Victor Kuzmin, Todd Martin, Douglas M. Young, Denis Fourches, Eugene N. Muratov, Alexander Tropsha, Igor I. Baskin, Dragos Horvath, Gilles Marcou, Christophe Muller, Alexandre Varnek, Volodymyr V. Prokopenko, Igor V. Tetko:
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set. J. Chem. Inf. Model. 50(12): 2094-2111 (2010)
2000 – 2009
- 2009
- [j14]Shuyan Li, Lili Xi, Chengqi Wang, Jiazhong Li, Beilei Lei, Huanxiang Liu, Xiaojun Yao:
A novel method for protein-ligand binding affinity prediction and the related descriptors exploration. J. Comput. Chem. 30(6): 900-909 (2009) - 2008
- [j13]Beilei Lei, Juan Du, Shuyan Li, Huanxiang Liu, Yueying Ren, Xiaojun Yao:
Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of thiazolone derivatives as hepatitis C virus NS5B polymerase allosteric inhibitors. J. Comput. Aided Mol. Des. 22(10): 711-725 (2008) - [j12]Jiazhong Li, Beilei Lei, Huanxiang Liu, Shuyan Li, Xiaojun Yao, Mancang Liu, Paola Gramatica:
QSAR study of malonyl-CoA decarboxylase inhibitors using GA-MLR and a new strategy of consensus modeling. J. Comput. Chem. 29(16): 2636-2647 (2008) - 2005
- [j11]Huanxiang Liu, Rongjing Hu, Ruisheng Zhang, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
The prediction of human oral absorption for diffusion rate-limited drugs based on heuristic method and support vector machine. J. Comput. Aided Mol. Des. 19(1): 33-46 (2005) - [j10]Huanxiang Liu, Xiaojun Yao, Ruisheng Zhang, Mancang Liu, Zhide Hu, Bo Tao Fan:
Prediction of the tissue/blood partition coefficients of organic compounds based on the molecular structure using least-squares support vector machines. J. Comput. Aided Mol. Des. 19(7): 499-508 (2005) - 2004
- [j9]Huanxiang Liu, Ruisheng Zhang, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
QSAR and classification models of a novel series of COX-2 selective inhibitors: 1, 5-diarylimidazoles based on support vector machines. J. Comput. Aided Mol. Des. 18(6): 389-399 (2004) - [j8]Huanxiang Liu, Ruisheng Zhang, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
Prediction of the Isoelectric Point of an Amino Acid Based on GA-PLS and SVMs. J. Chem. Inf. Model. 44(1): 161-167 (2004) - [j7]C. X. Xue, Ruisheng Zhang, Huanxiang Liu, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
An Accurate QSPR Study of O-H Bond Dissociation Energy in Substituted Phenols Based on Support Vector Machines. J. Chem. Inf. Model. 44(2): 669-677 (2004) - [j6]C. X. Xue, Ruisheng Zhang, Huanxiang Liu, Mancang Liu, Zhide Hu, Bo Tao Fan:
Support Vector Machines-Based Quantitative Structure-Property Relationship for the Prediction of Heat Capacity. J. Chem. Inf. Model. 44(4): 1267-1274 (2004) - [j5]C. X. Xue, Ruisheng Zhang, Huanxiang Liu, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
QSAR Models for the Prediction of Binding Affinities to Human Serum Albumin Using the Heuristic Method and a Support Vector Machine. J. Chem. Inf. Model. 44(5): 1693-1700 (2004) - [j4]Huanxiang Liu, C. X. Xue, Ruisheng Zhang, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
Quantitative Prediction of logk of Peptides in High-Performance Liquid Chromatography Based on Molecular Descriptors by Using the Heuristic Method and Support Vector Machine. J. Chem. Inf. Model. 44(6): 1979-1986 (2004) - [j3]C. Y. Zhao, Ruisheng Zhang, Huanxiang Liu, C. X. Xue, S. G. Zhao, X. F. Zhou, Mancang Liu, Bo Tao Fan:
Diagnosing Anorexia Based on Partial Least Squares, Back Propagation Neural Network, and Support Vector Machines. J. Chem. Inf. Model. 44(6): 2040-2046 (2004) - 2003
- [j2]Huanxiang Liu, Ruisheng Zhang, Feng Luan, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
Diagnosing Breast Cancer Based on Support Vector Machines. J. Chem. Inf. Comput. Sci. 43(3): 900-907 (2003) - [j1]Huanxiang Liu, Ruisheng Zhang, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
QSAR Study of Ethyl 2-[(3-Methyl-2, 5-dioxo(3-pyrrolinyl))amino]-4-(trifluoromethyl) pyrimidine-5-carboxylate: An Inhibitor of AP-1 and NF-B Mediated Gene Expression Based on Support Vector Machines. J. Chem. Inf. Comput. Sci. 43(4): 1288-1296 (2003)
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