Free energy profiles for monomer capture in Grubbs- and SHOP-type olefin polymerization catalysts: A constraint ab initio molecular dynamics study. - Sheng-Yong Yang; Ming-Li Xiang; Li-Juan Chen; Guo-Bin Xie; Bing Shi; Yu-Quan Wei; Tom Ziegler (J. Comput. Chem., 2007)

An integrated scheme for feature selection and parameter setting in the support vector machine modeling and its application to the prediction of pharmacokinetic properties of drugs. - Sheng-Yong Yang; Qi Huang; Lin-Li Li; Chang-Ying Ma; Hui Zhang 007; Ru Bai; Qizhi Teng; Ming-Li Xiang; Yu-Quan Wei (Artif. Intell. Medicine, 2009)

A prediction model of substrates and non-substrates of breast cancer resistance protein (BCRP) developed by GA-CG-SVM method. - Lei Zhong; Chang-Ying Ma; Hui Zhang 007; Li-Jun Yang; Hua-Lin Wan; Qing-Qing Xie; Lin-Li Li; Sheng-Yong Yang (Comput. Biol. Medicine, 2011)

Effect of training data size and noise level on support vector machines virtual screening of genotoxic compounds from large compound libraries. - Pankaj Kumar; Xiaohua Ma 003; Xianghui Liu; Jia Jia; Bu-Cong Han; Ying Xue 001; Ze-Rong Li; Sheng-Yong Yang; Yu-Quan Wei; Yuzong Chen 002 (J. Comput. Aided Mol. Des., 2011)

RASA: A Rapid Retrosynthesis-Based Scoring Method for the Assessment of Synthetic Accessibility of Drug-like Molecules. - Qi Huang; Lin-Li Li; Sheng-Yong Yang (J. Chem. Inf. Model., 2011)

Discovery of Novel Pim-1 Kinase Inhibitors by a Hierarchical Multistage Virtual Screening Approach Based on SVM Model, Pharmacophore, and Molecular Docking. - Ji-Xia Ren; Lin-Li Li; Ren-Lin Zheng; Huan-Zhang Xie; Zhi-Xing Cao; Shan Feng; You-Li Pan; Xin Chen; Yu-Quan Wei; Sheng-Yong Yang (J. Chem. Inf. Model., 2011)

ID-Score: A New Empirical Scoring Function Based on a Comprehensive Set of Descriptors Related to Protein-Ligand Interactions. - Guo-Bo Li; Ling-Ling Yang; Wen-Jing Wang; Lin-Li Li; Sheng-Yong Yang (J. Chem. Inf. Model., 2013)

A prediction model of drug-induced ototoxicity developed by an optimal support vector machine (SVM) method. - Shu Zhou; Guo-Bo Li; Lu-Yi Huang; Huan-Zhang Xie; Ying-Lan Zhao; Yuzong Chen 002; Lin-Li Li; Sheng-Yong Yang (Comput. Biol. Medicine, 2014)

Therapeutic target database update 2014: a resource for targeted therapeutics. - Chu Qin; Cheng Zhang; Feng Zhu 004; Feng Xu; Shangying Chen; Peng Zhang 033; Ying Hong Li 002; Sheng-Yong Yang; Yu-Quan Wei; Lin Tao; Yuzong Chen 002 (Nucleic Acids Res., 2014)

CFam: a chemical families database based on iterative selection of functional seeds and seed-directed compound clustering. - Cheng Zhang; Lin Tao; Chu Qin; Peng Zhang 033; Shangying Chen; Xian Zeng; Feng Xu; Zhe Chen; Sheng-Yong Yang; Yuzong Chen 002 (Nucleic Acids Res., 2015)

Individualized network-based drug repositioning infrastructure for precision oncology in the panomics era. - Feixiong Cheng; Huixiao Hong; Sheng-Yong Yang; Yuquan Wei (Briefings Bioinform., 2017)

HEROD: a human ethnic and regional specific omics database. - Xian Zeng; Lin Tao; Peng Zhang 033; Chu Qin; Shangying Chen; Weidong He; Ying Tan; Hong Xia Liu; Sheng-Yong Yang; Zhe Chen; Yu Yang Jiang; Yuzong Chen 002 (Bioinform., 2017)

Discovery of New SIRT2 Inhibitors by Utilizing a Consensus Docking/Scoring Strategy and Structure-Activity Relationship Analysis. - Shenzhen Huang; Chunli Song; Xiang Wang; Guo Zhang; Yanlin Wang; Xiaojuan Jiang; Qizheng Sun; Luyi Huang; Rong Xiang; Yiguo Hu; Linli Li; Sheng-Yong Yang (J. Chem. Inf. Model., 2017)

IFPTarget: A Customized Virtual Target Identification Method Based on Protein-Ligand Interaction Fingerprinting Analyses. - Guo-Bo Li; Zhu-Jun Yu; Sha Liu; Lu-Yi Huang; Ling-Ling Yang; Christopher T. Lohans; Sheng-Yong Yang (J. Chem. Inf. Model., 2017)

Discovery of Small Molecule Agonist of Gonadotropin-Releasing Hormone Receptor (GnRH1R). - Xin Yang; Guifeng Lin; Anjie Xia; Jingming Liu; Shiyu Zhang; Pei Zhou; Yiwei Wang; Jiahao Zhang; Yangli Zhou; Pei Chen; Yifei Wang; Tao Zheng; et al. (J. Chem. Inf. Model., 2022)

PocketFlow is a data-and-knowledge-driven structure-based molecular generative model. - Yuanyuan Jiang; Guo Zhang; Jing You; Hailin Zhang; Rui Yao; Huan-Zhang Xie; Liyun Zhang; Ziyi Xia; Mengzhe Dai; Yunjie Wu; Linli Li; Sheng-Yong Yang (Nat. Mac. Intell., 2024)