Differentiation of AmpC beta-lactamase binders vs. decoys using classification k NN QSAR modeling and application of the QSAR classifier to virtual screening. - Jui-Hua Hsieh; Xiang S. Wang; Denise G. Teotico; Alexander Golbraikh; Alexander Tropsha (J. Comput. Aided Mol. Des., 2008)

Combined Application of Cheminformatics- and Physical Force Field-Based Scoring Functions Improves Binding Affinity Prediction for CSAR Data Sets. - Jui-Hua Hsieh; Shuangye Yin; Shubin Liu; Alexander Sedykh; Nikolay V. Dokholyan; Alexander Tropsha (J. Chem. Inf. Model., 2011)

Cheminformatics Approaches to Structure Based Virtual Screening: Methodology Development and Applications. - Jui-Hua Hsieh (2011)

Cheminformatics Meets Molecular Mechanics: A Combined Application of Knowledge-Based Pose Scoring and Physical Force Field-Based Hit Scoring Functions Improves the Accuracy of Structure-Based Virtual Screening. - Jui-Hua Hsieh; Shuangye Yin; Xiang S. Wang; Shubin Liu; Nikolay V. Dokholyan; Alexander Tropsha (J. Chem. Inf. Model., 2012)

The Development of Target-Specific Pose Filter Ensembles To Boost Ligand Enrichment for Structure-Based Virtual Screening. - Jie Xia; Jui-Hua Hsieh; Huabin Hu; Song Wu; Xiang Simon Wang (J. Chem. Inf. Model., 2017)

Pose Filter-Based Ensemble Learning Enables Discovery of Orally Active, Nonsteroidal Farnesoid X Receptor Agonists. - Jie Xia; Zhenyi Wang; Yi Huan; Wenjie Xue; Xing Wang; Yuxi Wang; Zhenming Liu; Jui-Hua Hsieh; Liangren Zhang; Song Wu; Zhufang Shen; Hongmin Zhang; et al. (J. Chem. Inf. Model., 2020)

Establishment of extensive artificial intelligence models for kinase inhibitor prediction: Identification of novel PDGFRB inhibitors. - Ssu-Ting Lien; Tony Eight Lin; Jui-Hua Hsieh; Tzu-Ying Sung; Jun-Hong Chen; Kai-Cheng Hsu (Comput. Biol. Medicine, 2023)

Identification of a Potent CDK8 Inhibitor Using Structure-Based Virtual Screening. - Tony Eight Lin; Ching-Hsuan Chou; Yi-Wen Wu; Tzu-Ying Sung; Jui-Yi Hsu; Shih-Chung Yen; Jui-Hua Hsieh; Yu-Wei Chang; Shiow-Lin Pan; Wei-Jan Huang; Kai-Cheng Hsu; Chia-Ron Yang (J. Chem. Inf. Model., 2025)