Xiaojun Yao

99 papers A* 1Journal 97Unranked 1
YearRankTypeTitle / Venue / Authors
2026 J jnl
Intercellular Communication Guides the Prediction of Intracellular Gene Regulatory Relationships.
J. Chem. Inf. Model.
Zhecheng Zhou, Zhen Li, Yunfei Xie, Linlin Zhuo, Rui Wang, Xiaojun Yao, Haiyang Hu, Xiangzheng Fu
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
A novel method for monitoring Cladophora blooms in Qinghai Lake based on UAV imagery.
Ecol. Informatics
Juan Zhang, Xiaojun Yao, Xinde Chu, Hongyu Duan, Yuxuan Zhang, Hui Chang, Ju Huang
2025 J jnl
AEGNN-M:A 3D Graph-Spatial Co-Representation Model for Molecular Property Prediction.
IEEE J. Biomed. Health Informatics
Lijun Cai, Yuling He, Xiangzheng Fu, Linlin Zhuo, Quan Zou, Xiaojun Yao
2025 J jnl
CONFIDE: Hallucination Assessment for Reliable Biomolecular Structure Prediction and Design.
CoRR
Zijun Gao, Mutian He, Shijia Sun, Hanqun Cao, Jingjie Zhang, Zihao Luo, Xiaorui Wang, Xiaojun Yao, Chang-Yu Hsieh, Chunbin Gu, Pheng-Ann Heng
2025 J jnl
ET-PROTACs: modeling ternary complex interactions using cross-modal learning and ternary attention for accurate PROTAC-induced degradation prediction.
Briefings Bioinform.
Lijun Cai, Guanyu Yue, Yifan Chen, Li Wang, Xiaojun Yao, Quan Zou, Xiangzheng Fu, Dong-Sheng Cao
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
MultiCTox: Empowering Accurate Cardiotoxicity Prediction through Adaptive Multimodal Learning.
J. Chem. Inf. Model.
Lin Feng, Xiangzheng Fu, Zhenya Du, Yuting Guo, Linlin Zhuo, Yan Yang, Dong-Sheng Cao, Xiaojun Yao
2025 J jnl
Multiview Deep Learning-Based Molecule Design and Structural Optimization Accelerates Inhibitor Discover.
IEEE Trans. Neural Networks Learn. Syst.
Chao Pang, Yu Wang, Yi Jiang, Ruheng Wang, Xiaojun Yao, Quan Zou, Xiangxiang Zeng, Ran Su, Leyi Wei
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
SQ-DiffuPep: A multimodal information-guided quantitative latent diffusion model for antimicrobial peptide discovery.
Inf. Fusion
Luoda Tan, Li Wang, Xuanbai Ren, Quan Zou, Xiaojun Yao, Xiangxiang Zeng, Xiangzheng Fu
2025 J jnl
Spatiotemporal characteristics of glacier area and length changes in Xizang, China, from 2000 to 2022.
Int. J. Digit. Earth
Sugang Zhou, Ninglian Wang, Zhijie Li, Jiawen Chang, Yujie Zhang, Xiaojun Yao
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 A* conf
A Lightweight U-like Network Utilizing Neural Memory Ordinary Differential Equations for Slimming the Decoder.
IJCAI
Quansong He, Xiaojun Yao, Jun Wu, Zhang Yi, Tao He
2024 J jnl
A Lightweight U-like Network Utilizing Neural Memory Ordinary Differential Equations for Slimming the Decoder.
CoRR
Quansong He, Xiaojun Yao, Jun Wu, Zhang Yi, Tao He
2024 J jnl
A deep learning approach for rational ligand generation with toxicity control via reactive building blocks.
Nat. Comput. Sci.
Pengyong Li, Kaihao Zhang, Tianxiao Liu, Ruiqiang Lu, Yangyang Chen, Xiaojun Yao, Lin Gao, Xiangxiang Zeng
2024 J jnl
An Effective Plant Small Secretory Peptide Recognition Model Based on Feature Correction Strategy.
J. Chem. Inf. Model.
Rui Wang, Zhecheng Zhou, Xiaonan Wu, Xin Jiang, Linlin Zhuo, Mingzhe Liu, Hao Li, Xiangzheng Fu, Xiaojun Yao
2024 J jnl
Developing explainable models for lncRNA-Targeted drug discovery using graph autoencoders.
Future Gener. Comput. Syst.
Huiying Liu, Xiangzheng Fu, Haiting Chen, Jun Shang, Haoyu Zhou, Wang Zhe, Xiaojun Yao
2024 J jnl
Diff-AMP: tailored designed antimicrobial peptide framework with all-in-one generation, identification, prediction and optimization.
Briefings Bioinform.
Rui Wang, Tao Wang, Linlin Zhuo, Jinhang Wei, Xiangzheng Fu, Quan Zou, Xiaojun Yao
2024 J jnl
Extraction of Cladophora Blooms in Qinghai Lake Through the Integration of Sentinel-2 MSI Imagery and Deep Learning Techniques.
IEEE J. Sel. Top. Appl. Earth Obs. Remote. Sens.
Juan Zhang, Xiaojun Yao, Hongyu Duan, Xinde Chu, Chen Yang, Jiayu Hu
2024 J jnl
Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space.
J. Chem. Inf. Model.
Mingyang Wang, Zhengjian Wu, Jike Wang, Gaoqi Weng, Yu Kang, Peichen Pan, Dan Li, Yafeng Deng, Xiaojun Yao, Zhitong Bing, Chang-Yu Hsieh, Tingjun Hou
2024 J jnl
Ice Thickness Assessment of Non-Freshwater Lakes in the Qinghai-Tibetan Plateau Based on Unmanned Aerial Vehicle-Borne Ice-Penetrating Radar: A Case Study of Qinghai Lake and Gahai Lake.
Remote. Sens.
Huian Jin, Xiaojun Yao, Qixin Wei, Sugang Zhou, Yuan Zhang, Jie Chen, Zhipeng Yu
2024 J jnl
Improving drug response prediction via integrating gene relationships with deep learning.
Briefings Bioinform.
Pengyong Li, Zhengxiang Jiang, Tianxiao Liu, Xinyu Liu, Hui Qiao, Xiaojun Yao
2024 J jnl
ML-NPI: Predicting Interactions between Noncoding RNA and Protein Based on Meta-Learning in a Large-Scale Dynamic Graph.
J. Chem. Inf. Model.
Tao Wang, Wentao Wang, Xin Jiang, Jiaxing Mao, Linlin Zhuo, Mingzhe Liu, Xiangzheng Fu, Xiaojun Yao
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
Topography and accumulation rate as controls of asynchronous surging behaviour in the eastern and western branches of the Western Kunlun Glacier, Northwestern Tibetan Plateau.
Int. J. Digit. Earth
Yongpeng Gao, Pengbin Liang, Miaomiao Qi, Xiaojun Yao, Xinggang Ma, Jianxin Mu, Lintao Li
2024 J jnl
Unraveling the allosteric inhibition mechanism of PARP-1 CAT and the D766/770A mutation effects via Gaussian accelerated molecular dynamics and Markov state model.
Comput. Biol. Medicine
Qianqian Wang, Mingyu Zhang, Aohan Li, Xiaojun Yao, Yingqing Chen
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
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
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
Evaluating Machine Learning Methods of Analyzing Multiclass Metabolomics.
J. Chem. Inf. Model.
Yaguo Gong, Wei Ding, Panpan Wang, Qibiao Wu, Xiaojun Yao, Qingxia Yang
2023 J jnl
GCFMCL: predicting miRNA-drug sensitivity using graph collaborative filtering and multi-view contrastive learning.
Briefings Bioinform.
Jinhang Wei, Linlin Zhuo, Zhecheng Zhou, Xinze Lian, Xiangzheng Fu, Xiaojun Yao
2023 J jnl
Glacier Change and Its Influencing Factors in the Northern Part of the Kunlun Mountains.
Remote. Sens.
Shuting Niu, Meiping Sun, Guoyu Wang, Weisheng Wang, Xiaojun Yao, Cong Zhang
2023 J jnl
Glacier Change in the West Kunlun Main Peak Area from 2000 to 2020.
Remote. Sens.
Cong Zhang, Xiaojun Yao, Suju Li, Longfei Liu, Te Sha, Yuan Zhang
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
HeadTailTransfer: An efficient sampling method to improve the performance of graph neural network method in predicting sparse ncRNA-protein interactions.
Comput. Biol. Medicine
Jinhang Wei, Linlin Zhuo, Shiyao Pan, Xinze Lian, Xiaojun Yao, Xiangzheng Fu
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
Inventory of Glacial Lake in the Southeastern Qinghai-Tibet Plateau Derived from Sentinel-1 SAR Image and Sentinel-2 MSI Image.
Remote. Sens.
Yuan Zhang, Jun Zhao, Xiaojun Yao, Hongyu Duan, Jianxia Yang, Wenlong Pang
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
Simulations of Snowmelt Runoff in a High-Altitude Mountainous Area Based on Big Data and Machine Learning Models: Taking the Xiying River Basin as an Example.
Remote. Sens.
Guoyu Wang, Xiaohua Hao, Xiaojun Yao, Jian Wang, Hongyi Li, Rensheng Chen, Zhangwen Liu
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
2023 J jnl
Surging Glaciers in High Mountain Asia between 1986 and 2021.
Remote. Sens.
Xiaojun Yao, Sugang Zhou, Meiping Sun, Hongyu Duan, Yuan Zhang
2023 J jnl
Unbiased molecular dynamics simulation of a first-in-class small molecule inhibitor binds to oncostatin M.
Comput. Biol. Medicine
Qingqing Du, Gao Tu, Yan Qian, Jingyi Yang, Xiaojun Yao, Weiwei Xue
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
Analysis of the Variability and Influencing Factors of Ice Thickness during the Ablation Period in Qinghai Lake Using the GPR Ice Monitoring System.
Remote. Sens.
Qixin Wei, Xiaojun Yao, Hongfang Zhang, Hongyu Duan, Huian Jin, Jie Chen, Juan Cao
2022 J jnl
Comparison of Lake Ice Extraction Methods Based on MODIS Images.
Remote. Sens.
Hongfang Zhang, Xiaojun Yao, Qixin Wei, Hongyu Duan, Yuan Zhang
2022 J jnl
Do cloud-based enterprise resource planning systems affect the productivity of human resources in the COVID-19 era?
Kybernetes
Xiaojun Yao, Masoumeh Azma
2022 J jnl
Explore the mechanism and substance basis of Mahuang FuziXixin Decoction for the treatment of lung cancer based on network pharmacology and molecular docking.
Comput. Biol. Medicine
Weitong Zhang, Wangqi Tian, Yifan Wang, Xiaojie Jin, Hui Guo, Yuwei Wang, Yuping Tang, 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
Long-Term Temporal and Spatial Monitoring of Cladophora Blooms in Qinghai Lake Based on Multi-Source Remote Sensing Images.
Remote. Sens.
Hongyu Duan, Xiaojun Yao, Dahong Zhang, Huian Jin, Qixin Wei
2022 J jnl
Temporal and Spatial Changes and GLOF Susceptibility Assessment of Glacial Lakes in Nepal from 2000 to 2020.
Remote. Sens.
Jiayu Hu, Xiaojun Yao, Hongyu Duan, Yuan Zhang, Yu Wang, Tongyu Wu
2022 J jnl
The Evolution of the Glacier Surges in the Tuanjie Peak, the Qilian Mountains.
Remote. Sens.
Yongpeng Gao, Shiyin Liu, Miaomiao Qi, Xiaojun Yao, Yu Zhu, Fuming Xie, Kunpeng Wu, Saifullah Muhammad
2021 J jnl
Accuracy or novelty: what can we gain from target-specific machine-learning-based scoring functions in virtual screening?
Briefings Bioinform.
Chao Shen, Gaoqi Weng, Xujun Zhang, Elaine Lai-Han Leung, Xiaojun Yao, Jinping Pang, Xin Chai, Dan Li, Ercheng Wang, Dong-Sheng Cao, Tingjun Hou
2021 J jnl
An effective self-supervised framework for learning expressive molecular global representations to drug discovery.
Briefings Bioinform.
Pengyong Li, Jun Wang, Yixuan Qiao, Hao Chen, Yihuan Yu, Xiaojun Yao, Peng Gao, Guotong Xie, Sen Song
2021 J jnl
Can machine learning consistently improve the scoring power of classical scoring functions? Insights into the role of machine learning in scoring functions.
Briefings Bioinform.
Chao Shen, Ye Hu, Zhe Wang, Xujun Zhang, Haiyang Zhong, Gaoang Wang, Xiaojun Yao, Lei Xu, Dong-Sheng 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
Effect of Ecological Construction Engineering on Vegetation Restoration: A Case Study of the Loess Plateau.
Remote. Sens.
Lina Xiu, Xiaojun Yao, Mengdie Chen, Changzhen Yan
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
Remote Sensing Monitoring of Advancing and Surging Glaciers in the Tien Shan, 1990-2019.
Remote. Sens.
Sugang Zhou, Xiaojun Yao, Dahong Zhang, Yuan Zhang, Shiyin Liu, Yufang Min
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
2020 J jnl
Comprehensive assessment of nine docking programs on type II kinase inhibitors: prediction accuracy of sampling power, scoring power and screening power.
Briefings Bioinform.
Chao Shen, Zhe Wang, Xiaojun Yao, Youyong Li, Tailong Lei, Ercheng Wang, Lei Xu, Feng Zhu, Dan Li, Tingjun Hou
2020 J jnl
Learn molecular representations from large-scale unlabeled molecules for drug discovery.
CoRR
Pengyong Li, Jun Wang, Yixuan Qiao, Hao Chen, Yihuan Yu, Xiaojun Yao, Peng Gao, Guotong Xie, Sen Song
2020 J jnl
Monitoring the Ice Phenology of Qinghai Lake from 1980 to 2018 Using Multisource Remote Sensing Data and Google Earth Engine.
Remote. Sens.
Miaomiao Qi, Shiyin Liu, Xiaojun Yao, Fuming Xie, Yongpeng Gao
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
2019 — conf
DeepDock: Enhancing Ligand-protein Interaction Prediction by a Combination of Ligand and Structure Information.
BIBM
Zhirui Liao, Ronghui You, Xiaodi Huang, Xiaojun Yao, Tao Huang, Shanfeng Zhu
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
Molecular basis of P450 OleTJE: an investigation of substrate binding mechanism and major pathways.
J. Comput. Aided Mol. Des.
Juan Du, Lin Liu, Li Zhong Guo, Xiaojun Yao, Jian Ming Yang
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
2006 J jnl
Benchmarking of Linear and Nonlinear Approaches for Quantitative Structure-Property Relationship Studies of Metal Complexation with Ionophores.
J. Chem. Inf. Model.
Igor V. Tetko, Vitaly P. Solov'ev, Alexey V. Antonov, Xiaojun Yao, Jean-Pierre Doucet, Bo Tao Fan, Frank Hoonakker, Denis Fourches, Piere Jost, Nicolas Lachiche, Alexandre Varnek
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
Comparative Study of QSAR/QSPR Correlations Using Support Vector Machines, Radial Basis Function Neural Networks, and Multiple Linear Regression.
J. Chem. Inf. Model.
Xiaojun Yao, Annick Panaye, Jean-Pierre Doucet, Ruisheng Zhang, Haifeng Chen, Mancang Liu, Zhide Hu, 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
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
2002 J jnl
Radial Basis Function Neural Network Based QSPR for the Prediction of Critical Pressures of Substituted Benzenes.
Comput. Chem.
Xiaojun Yao, Xiaoyun Zhang, Ruisheng Zhang, Mancang Liu, Zhide Hu, Bo Tao Fan
2001 J jnl
Prediction of Enthalpy of Alkanes by the Use of Radial Basis Function Neural Networks.
Comput. Chem.
Xiaojun Yao, Xiaoyun Zhang, Ruisheng Zhang, Mancang Liu, Zhide Hu, Bo Tao Fan