Large Artificial Neural Networks Applied to the Prediction of Retention Indices of Acyclic and Cyclic Alkanes, Alkenes, Alcohols, Esters, Ketones and Ethers. - Aixia Yan; Ruisheng Zhang; Mancang Liu; Zhide Hu; Martin A. Hooper; Zhengfeng Zhao (Comput. Chem., 1998)

Use of Artificial Neural Networks to Predict the Gas Chromatographic Retention Index Data of Alkylbenzenes on Carbowax-20M. - Aixia Yan; Guimei Jiao; Zhide Hu; Bo Tao Fan (Comput. Chem., 2000)

Research and Prediction of Coordination Reactions Between CPA-mA and Some Metal Ions using Artificial Neural Networks. - Lijun Dong; Aixia Yan; Xingguo Chen; Hongping Xu; Zhide Hu (Comput. Chem., 2001)

Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation. - Aixia Yan; Johann Gasteiger (J. Chem. Inf. Comput. Sci., 2003)

Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methods. - Aixia Yan; Johann Gasteiger; Michael Krug; Soheila Anzali (J. Comput. Aided Mol. Des., 2004)

Modeling of Gibbs Energy of Formation of Organic Compounds by Linear and Nonlinear Methods. - Aixia Yan (J. Chem. Inf. Model., 2006)

Similarity Perception of Reactions Catalyzed by Oxidoreductases and Hydrolases Using Different Classification Methods. - Xiaoying Hu; Aixia Yan; Tianwei Tan; Oliver Sacher; Johann Gasteiger (J. Chem. Inf. Model., 2010)

P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set. - Zhi Wang; Yuanying Chen; Hu Liang; Andreas Bender 002; Robert C. Glen; Aixia Yan (J. Chem. Inf. Model., 2011)

Human Oral Bioavailability Prediction of Four Kinds of Drugs. - Aixia Yan; Zhi Wang; Jiaxuan Li; Meng Meng (Int. J. Comput. Model. Algorithms Medicine, 2012)

Prediction of Activity Cliffs Using Support Vector Machines. - Kathrin Heikamp; Xiaoying Hu; Aixia Yan; Jürgen Bajorath (J. Chem. Inf. Model., 2012)

Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening. - Yue Kong; Andreas Bender 002; Aixia Yan (J. Chem. Inf. Model., 2018)

Classification of Cyclooxygenase-2 Inhibitors Using Support Vector Machine and Random Forest Methods. - Zijian Qin; Yao Xi; Shengde Zhang; Guiping Tu; Aixia Yan (J. Chem. Inf. Model., 2019)

A comprehensive comparative assessment of 3D molecular similarity tools in ligand-based virtual screening. - Zhenla Jiang; Jianrong Xu; Aixia Yan; Ling Wang 008 (Briefings Bioinform., 2021)

SAR study on inhibitors of Hsp90α using machine learning methods. - Zhongyuan Zhang; Yujia Tian; Aixia Yan (CCF Trans. High Perform. Comput., 2021)

Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation. - Yue Kong; Xiaoman Zhao; Ruizi Liu; Zhenwu Yang; Hongyan Yin; Bowen Zhao; Jinling Wang; Bingjie Qin; Aixia Yan (J. Cheminformatics, 2022)

Discovery of Novel Epidermal Growth Factor Receptor (EGFR) Inhibitors Using Computational Approaches. - Donghui Huo; Shiyu Wang; Yue Kong; Zijian Qin; Aixia Yan (J. Chem. Inf. Model., 2022)