Huanxiang Liu

61 papers Journal 61
YearRankTypeTitle / Venue / Authors
2026 J jnl
Improving uneven exposure using color characteristics as a priori information in endoscopic images.
Biomed. Signal Process. Control.
Yan Wang, Fa Yang, Xiaoying Pan, Hao Wang, Xiaopan Xu, Yiran Pan, Kun Yang, Ge Ma, Zhangchao Hao, Huanxiang Liu, Peng Yang
2026 J jnl
Metadynamics Simulation Reveals Allosteric Communication Effects of the Flipping Process of the Atypical DLG Motif in RIPK1.
J. Chem. Inf. Model.
Bo Liu, Likun Zhao, Lingling Wang, Xiaoqing Gong, Xiaojun Yao, Huanxiang Liu, Qianqian Zhang
2025 J jnl
A Specialized and Enhanced Deep Generation Model for Active Molecular Design Targeting Kinases Guided by Affinity Prediction Models and Reinforcement Learning.
J. Chem. Inf. Model.
Xiaomeng Liu, Qin Li, Xiao Yan, Lingling Wang, Jiayue Qiu, Xiaojun Yao, Huanxiang Liu
2025 J jnl
Benchmarking AI-powered docking methods from the perspective of virtual screening.
Nat. Mac. Intell.
Shukai Gu, Chao Shen, Xujun Zhang, Huiyong Sun, Heng Cai, Hao Luo, Huifeng Zhao, Bo Liu, Hongyan Du, Yihao Zhao, Chenggong Fu, Silong Zhai, Yafeng Deng, Huanxiang Liu, Tingjun Hou, Yu Kang
2025 J jnl
ChargeNet: E(3) Equivariant Graph Attention Network for Atomic Charge Prediction.
J. Chem. Inf. Model.
Qiaolin Gou, Qun Su, Jike Wang, Hui Zhang, Huiyong Sun, Xujun Zhang, Linlong Jiang, Meijing Fang, Yu Kang, Huanxiang Liu, Tingjun Hou, Chang-Yu Hsieh
2025 J jnl
Efficient Generation of Protein and Protein-Protein Complex Dynamics via SE(3)-Parameterized Diffusion Models.
J. Chem. Inf. Model.
Kai Xu, Jianmin Wang, Mingquan Liu, Kewei Zhou, Shaolong Lin, Weihong Li, Lin Shi, Peng Zhou, Huanxiang Liu, Xiaojun Yao
2025 J jnl
Integrated Machine Learning and Structure-Based Virtual Screening Identify Osimertinib as a TNIK Inhibitor for Idiopathic Pulmonary Fibrosis.
J. Chem. Inf. Model.
Likun Zhao, Huanxiang Liu, Xiaojun Yao, Xiuling Ma, Bo Liu, Bin Li, Henry H. Y. Tong, Qianqian Zhang
2025 J jnl
PepPCBench is a Comprehensive Benchmarking Framework for Protein-Peptide Complex Structure Prediction.
J. Chem. Inf. Model.
Silong Zhai, Huifeng Zhao, Jike Wang, Shaolong Lin, Tiantao Liu, Shukai Gu, Dejun Jiang, Huanxiang Liu, Yu Kang, Xiaojun Yao, Tingjun Hou
2025 J jnl
Syn-MolOpt: a synthesis planning-driven molecular optimization method using data-derived functional reaction templates.
J. Cheminformatics
Xiaodan Yin, Xiaorui Wang, Zhenxing Wu, Qin Li, Yu Kang, Yafeng Deng, Pei Luo, Huanxiang Liu, Guqin Shi, Zheng Wang, Xiaojun Yao, Chang-Yu Hsieh, Tingjun Hou
2024 J jnl
3DSGIMD: An accurate and interpretable molecular property prediction method using 3D spatial graph focusing network and structure-based feature fusion.
Future Gener. Comput. Syst.
Yanan Tian, Chenbin Wang, Ruiqiang Lu, Henry H. Y. Tong, Xiaoqing Gong, Jiayue Qiu, Shaoliang Peng, Xiaojun Yao, Huanxiang Liu
2024 J jnl
Elucidating the Selective Mechanism of Drugs Targeting Cyclin-Dependent Kinases with Integrated MetaD-US Simulation.
J. Chem. Inf. Model.
Lingling Wang, Shu Li, Sutong Xiang, Huanxiang Liu, Huiyong Sun
2024 J jnl
Evaluation of AlphaFold2 Structures for Hit Identification across Multiple Scenarios.
J. Chem. Inf. Model.
Shukai Gu, Yuwei Yang, Yihao Zhao, Jiayue Qiu, Xiaorui Wang, Henry Hoi Yee Tong, Liwei Liu, Xiaozhe Wan, Huanxiang Liu, Tingjun Hou, Yu Kang
2024 J jnl
Quick-MIMIC: A Multimodal Data Extraction Pipeline for MIMIC with Parallelization.
Big Data Min. Anal.
Yutao Dou, Wei Li, Yangtao Zheng, Xiaojun Yao, Huanxiang Liu, Albert Y. Zomaya, Shaoliang Peng
2024 J jnl
Versatile Framework for Drug-Target Interaction Prediction by Considering Domain-Specific Features.
J. Chem. Inf. Model.
Shuo Liu, Jialiang Yu, Ningxi Ni, Zidong Wang, Mengyun Chen, Yuquan Li, Chen Xu, Yahao Ding, Jun Zhang, Xiaojun Yao, Huanxiang Liu
2023 J jnl
Bioinformatics toolbox for exploring target mutation-induced drug resistance.
Briefings Bioinform.
Yuan-Qin Huang, Ping Sun, Yi Chen, Huanxiang Liu, Ge-Fei Hao, Bao-An Song
2023 J jnl
CODD-Pred: A Web Server for Efficient Target Identification and Bioactivity Prediction of Small Molecules.
J. Chem. Inf. Model.
Xiaodan Yin, Xiaorui Wang, Yuquan Li, Jike Wang, Yuwei Wang, Yafeng Deng, Tingjun Hou, Huanxiang Liu, Pei Luo, Xiaojun Yao
2023 J jnl
Can molecular dynamics simulations improve predictions of protein-ligand binding affinity with machine learning?
Briefings Bioinform.
Shukai Gu, Chao Shen, Jiahui Yu, Hong Zhao, Huanxiang Liu, Liwei Liu, Rong Sheng, Lei Xu, Zhe Wang, Tingjun Hou, Yu Kang
2023 J jnl
Deep Generation Model Guided by the Docking Score for Active Molecular Design.
J. Chem. Inf. Model.
Yuwei Yang, Chang-Yu Hsieh, Yu Kang, Tingjun Hou, Huanxiang Liu, Xiaojun Yao
2023 J jnl
Discovery of novel and potent InhA direct inhibitors by ensemble docking-based virtual screening and biological assays.
J. Comput. Aided Mol. Des.
Qianqian Zhang, Jianting Han, Yongchang Zhu, Fansen Yu, Xiaopeng Hu, Henry H. Y. Tong, Huanxiang Liu
2023 J jnl
HF-DDI: Predicting Drug-Drug Interaction Events Based on Multimodal Hybrid Fusion.
J. Comput. Biol.
An Huang, Xiaolan Xie, Xiaojun Yao, Huanxiang Liu, Xiaoqi Wang, Shaoliang Peng
2023 J jnl
Improving drug-target affinity prediction via feature fusion and knowledge distillation.
Briefings Bioinform.
Ruiqiang Lu, Jun Wang, Pengyong Li, Yuquan Li, Shuoyan Tan, Yiting Pan, Huanxiang Liu, Peng Gao, Guotong Xie, Xiaojun Yao
2023 J jnl
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.
Yang Yue, Shu Li, Lingling Wang, Huanxiang Liu, Henry H. Y. Tong, Shan He
2023 J jnl
Predicting molecular properties based on the interpretable graph neural network with multistep focus mechanism.
Briefings Bioinform.
Yanan Tian, Xiaorui Wang, Xiaojun Yao, Huanxiang Liu, Ying Yang
2023 J jnl
Small-Molecule Conformer Generators: Evaluation of Traditional Methods and AI Models on High-Quality Data Sets.
J. Chem. Inf. Model.
Zhe Wang, Haiyang Zhong, Jintu Zhang, Peichen Pan, Dong Wang, Huanxiang Liu, Xiaojun Yao, Tingjun Hou, Yu Kang
2022 J jnl
An adaptive graph learning method for automated molecular interactions and properties predictions.
Nat. Mach. Intell.
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
2022 J jnl
Exploring Low-Toxicity Chemical Space with Deep Learning for Molecular Generation.
J. Chem. Inf. Model.
Yuwei Yang, Zhenxing Wu, Xiaojun Yao, Yu Kang, Tingjun Hou, Chang-Yu Hsieh, Huanxiang Liu
2022 J jnl
fastDRH: a webserver to predict and analyze protein-ligand complexes based on molecular docking and MM/PB(GB)SA computation.
Briefings Bioinform.
Zhe Wang, Hong Pan, Huiyong Sun, Yu Kang, Huanxiang Liu, Dongsheng Cao, Tingjun Hou
2021 J jnl
Discovery of novel IDO1 inhibitors via structure-based virtual screening and biological assays.
J. Comput. Aided Mol. Des.
Huizhen Ge, Longfei Mao, Jie Zhao, Yuwei Wang, Danfeng Shi, Xing Yang, Xiaorui Wang, Huanxiang Liu, Xiaojun Yao
2021 J jnl
MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm.
Briefings Bioinform.
Qifeng Bai, Shuoyan Tan, Tingyang Xu, Huanxiang Liu, Junzhou Huang, Xiaojun Yao
2021 J jnl
TrimNet: learning molecular representation from triplet messages for biomedicine.
Briefings Bioinform.
Pengyong Li, Yuquan Li, Chang-Yu Hsieh, Shengyu Zhang, Xianggen Liu, Huanxiang Liu, Sen Song, Xiaojun Yao
2019 J jnl
Are the Apo Proteins Suitable for the Rational Discovery of Allosteric Drugs?
J. Chem. Inf. Model.
Xiaoli An, Shaoyong Lu, Kun Song, Qiancheng Shen, Meilan Huang, Xiaojun Yao, Huanxiang Liu, Jian Zhang
2019 J jnl
Carbon Nanoparticles Inhibit the Aggregation of Prion Protein as Revealed by Experiments and Atomistic Simulations.
J. Chem. Inf. Model.
Shuangyan Zhou, Yongchang Zhu, Xiaojun Yao, Huanxiang Liu
2017 J jnl
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.
Lanlan Li, Wei Wei, Wen-Juan Jia, Yongchang Zhu, Yan Zhang, Jiang-Huai Chen, Jiaqi Tian, Huanxiang Liu, Yong-Xing He, Xiaojun Yao
2017 J jnl
The improved learning rate for regularized regression with RKBSs.
Int. J. Mach. Learn. Cybern.
Huanxiang Liu, Baohuai Sheng, Peixin Ye
2016 J jnl
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.
Hongli Liu, Rui Han, Jiazhong Li, Huanxiang Liu, Lifang Zheng
2015 J jnl
In Silico Identification of Protein S-Palmitoylation Sites and Their Involvement in Human Inherited Disease.
J. Chem. Inf. Model.
Shuyan Li, Jiazhong Li, Lulu Ning, Shaopeng Wang, Yuzhen Niu, Nengzhi Jin, Xiaojun Yao, Huanxiang Liu, Lili Xi
2014 J jnl
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.
Weiwei Xue, Yihe Ban, Huanxiang Liu, Xiaojun Yao
2013 J jnl
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.
Weiwei Xue, Xiaojie Jin, Lulu Ning, Meixia Wang, Huanxiang Liu, Xiaojun Yao
2012 J jnl
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.
Chengqi Wang, Lili Xi, Shuyan Li, Huanxiang Liu, Xiaojun Yao
2012 J jnl
Molecular mechanism of HIV-1 integrase-vDNA interactions and strand transfer inhibitor action: A molecular modeling perspective.
J. Comput. Chem.
Weiwei Xue, Huanxiang Liu, Xiaojun Yao
2011 J jnl
Molecular Dynamics Simulation and Free Energy Calculation Studies of the Binding Mechanism of Allosteric Inhibitors with p38α MAP Kinase.
J. Chem. Inf. Model.
Ying Yang, Yulin Shen, Huanxiang Liu, Xiaojun Yao
2011 J jnl
Molecular Dynamics Simulation, Free Energy Calculation and Structure-Based 3D-QSAR Studies of B-RAF Kinase Inhibitors.
J. Chem. Inf. Model.
Ying Yang, Jin Qin, Huanxiang Liu, Xiaojun Yao
2011 J jnl
Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation.
J. Comput. Chem.
Juan Du, Huijun Sun, Lili Xi, Jiazhong Li, Ying Yang, Huanxiang Liu, Xiaojun Yao
2010 J jnl
A combined molecular modeling study on gelatinases and their potent inhibitors.
J. Comput. Chem.
Lili Xi, Juan Du, Shuyan Li, Jiazhong Li, Huanxiang Liu, Xiaojun Yao
2010 J jnl
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.
Jiazhong Li, Shuyan Li, Beilei Lei, Huanxiang Liu, Xiaojun Yao, Mancang Liu, Paola Gramatica
2010 J jnl
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set.
J. Chem. Inf. Model.
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 M. 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
2010 J jnl
Structure-based quantitative structure-activity relationship studies of checkpoint kinase 1 inhibitors.
J. Comput. Chem.
Juan Du, Lili Xi, Beilei Lei, Jing Lu, Jiazhong Li, Huanxiang Liu, Xiaojun Yao
2009 J jnl
A novel method for protein-ligand binding affinity prediction and the related descriptors exploration.
J. Comput. Chem.
Shuyan Li, Lili Xi, Chengqi Wang, Jiazhong Li, Beilei Lei, Huanxiang Liu, Xiaojun Yao
2008 J jnl
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.
Beilei Lei, Juan Du, Shuyan Li, Huanxiang Liu, Yueying Ren, Xiaojun Yao
2008 J jnl
QSAR study of malonyl-CoA decarboxylase inhibitors using GA-MLR and a new strategy of consensus modeling.
J. Comput. Chem.
Jiazhong Li, Beilei Lei, Huanxiang Liu, Shuyan Li, Xiaojun Yao, Mancang Liu, Paola Gramatica
2005 J jnl
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.
Huanxiang Liu, Xiaojun Yao, Ruisheng Zhang, Mancang Liu, Zhide Hu, Bo Tao Fan
2005 J jnl
The prediction of human oral absorption for diffusion rate-limited drugs based on heuristic method and support vector machine.
J. Comput. Aided Mol. Des.
Huanxiang Liu, Rongjing Hu, Ruisheng Zhang, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan
2004 J jnl
An Accurate QSPR Study of O-H Bond Dissociation Energy in Substituted Phenols Based on Support Vector Machines.
J. Chem. Inf. Model.
C. X. Xue, Ruisheng Zhang, Huanxiang Liu, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan
2004 J jnl
Diagnosing Anorexia Based on Partial Least Squares, Back Propagation Neural Network, and Support Vector Machines.
J. Chem. Inf. Model.
C. Y. Zhao, Ruisheng Zhang, Huanxiang Liu, C. X. Xue, S. G. Zhao, X. F. Zhou, Mancang Liu, Bo Tao Fan
2004 J jnl
Prediction of the Isoelectric Point of an Amino Acid Based on GA-PLS and SVMs.
J. Chem. Inf. Model.
Huanxiang Liu, Ruisheng Zhang, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan
2004 J jnl
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.
C. X. Xue, Ruisheng Zhang, Huanxiang Liu, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan
2004 J jnl
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.
Huanxiang Liu, Ruisheng Zhang, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan
2004 J jnl
Quantitative Prediction of log
J. Chem. Inf. Model.
Huanxiang Liu, C. X. Xue, Ruisheng Zhang, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan
2004 J jnl
Support Vector Machines-Based Quantitative Structure-Property Relationship for the Prediction of Heat Capacity.
J. Chem. Inf. Model.
C. X. Xue, Ruisheng Zhang, Huanxiang Liu, Mancang Liu, Zhide Hu, Bo Tao Fan
2003 J jnl
Diagnosing Breast Cancer Based on Support Vector Machines.
J. Chem. Inf. Comput. Sci.
Huanxiang Liu, Ruisheng Zhang, Feng Luan, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan
2003 J jnl
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.
Huanxiang Liu, Ruisheng Zhang, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan