Huanxiang Liu

Publication Activity (10 Years)

Years Active: 2003-2024
Publications (10 Years): 24

Top Topics

Molecular Dynamics Simulations

Virtual Screening

Drug Resistance

Machine Learning

Top Venues

J. Chem. Inf. Model.

Briefings Bioinform.

J. Comput. Aided Mol. Des.

J. Comput. Biol.

Publications

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) (2024)
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 (2024)
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) (2024)
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)
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) (2023)
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) (2023)
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)
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)
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)
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)
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) (2023)
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) (2023)
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) (2023)
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)
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) (2022)
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) (2022)
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) (2021)
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)
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)
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) (2019)
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) (2019)
Huanxiang Liu, Baohuai Sheng, Peixin Ye
The improved learning rate for regularized regression with RKBSs. Int. J. Mach. Learn. Cybern. 8 (4) (2017)
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) (2017)
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) (2016)
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)
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) (2014)
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) (2013)
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) (2012)
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) (2012)
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) (2011)
Shuyan Li, Lili Xi, Jiazhong Li, Chengqi Wang, Beilei Lei, Yulin Shen, Huanxiang Liu, Xiaojun Yao, Biao Li
prediction of deleterious single amino acid polymorphisms from amino acid sequence. J. Comput. Chem. 32 (7) (2011)
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) (2011)
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) (2011)
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) (2010)
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) (2010)
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) (2010)
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) (2010)
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) (2009)
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) (2008)
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) (2008)
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) (2005)
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) (2005)
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) (2004)
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) (2004)
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) (2004)
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) (2004)
Huanxiang Liu, C. X. Xue, Ruisheng Zhang, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan
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) (2004)
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) (2004)
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) (2004)
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) (2003)
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) (2003)