Scaffold fragmentation and substructure hopping reveal potential, robustness, and limits of computer-aided pattern analysis (C@PA)

Autor: Vigneshwaran Namasivayam, Jens Pahnke, Katja Silbermann, Michael Wiese, Sven Marcel Stefan

Publikováno v: Computational and Structural Biotechnology Journal
Computational and Structural Biotechnology Journal, Vol 19, Iss, Pp 3269-3283 (2021)

Graphical abstract
Highlights • Exploratory changes in substructure patterns are well tolerated by C@PA. • Extended positive substructures support prediction capability. • Increased biological hit rate of 40% for multitarget pan-ABC transp

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d40715d0bceb0276ecc21ab6730bd845
https://doi.org/10.1016/j.csbj.2021.05.018

Can network pharmacology identify the anti-virus and anti- inflammatory activities of Shuanghuanglian oral liquid used in Chinese medicine for respiratory tract infection?

Autor: Mingjia Zhang, Huiqi Chen, Zhenjie Zhuang, Xiaoying Zhong, Lu Zhang, Junmao Wen, Chuanjin Luo

Publikováno v: European Journal of Integrative Medicine

Introduction Shuanghuanglian (SHL) oral liquid is a well-known traditional Chinese medicine preparation administered for respiratory tract infections in China. However, the underlying pharmacological mechanisms remain unclear. The present study aims

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b5bc24b761c8be8ba268e44b06bdbfe
http://europepmc.org/articles/PMC7255237

MCDB: A comprehensive curated mitotic catastrophe database for retrieval, protein sequence alignment, and target prediction.

Autor: Zhang L; Innovation Center of Nursing Research, West China Biomedical Big Data Center, State Key Laboratory of Biotherapy and Cancer Center, West China Hospital, College of Computer Science, and Collaborative Innovation Center of Biotherapy, Sichuan University, Chengdu 610065, China.; Nursing Key Laboratory of Sichuan Province, West China Hospital, Sichuan University, Chengdu 610041, China.; Pera Corporation Ltd., Beijing 100025, China., Zhang L; Innovation Center of Nursing Research, West China Biomedical Big Data Center, State Key Laboratory of Biotherapy and Cancer Center, West China Hospital, College of Computer Science, and Collaborative Innovation Center of Biotherapy, Sichuan University, Chengdu 610065, China., Guo Y; Innovation Center of Nursing Research, West China Biomedical Big Data Center, State Key Laboratory of Biotherapy and Cancer Center, West China Hospital, College of Computer Science, and Collaborative Innovation Center of Biotherapy, Sichuan University, Chengdu 610065, China., Xiao M; Innovation Center of Nursing Research, West China Biomedical Big Data Center, State Key Laboratory of Biotherapy and Cancer Center, West China Hospital, College of Computer Science, and Collaborative Innovation Center of Biotherapy, Sichuan University, Chengdu 610065, China., Feng L; Innovation Center of Nursing Research, West China Biomedical Big Data Center, State Key Laboratory of Biotherapy and Cancer Center, West China Hospital, College of Computer Science, and Collaborative Innovation Center of Biotherapy, Sichuan University, Chengdu 610065, China., Yang C; Innovation Center of Nursing Research, West China Biomedical Big Data Center, State Key Laboratory of Biotherapy and Cancer Center, West China Hospital, College of Computer Science, and Collaborative Innovation Center of Biotherapy, Sichuan University, Chengdu 610065, China., Wang G; Innovation Center of Nursing Research, West China Biomedical Big Data Center, State Key Laboratory of Biotherapy and Cancer Center, West China Hospital, College of Computer Science, and Collaborative Innovation Center of Biotherapy, Sichuan University, Chengdu 610065, China.; Nursing Key Laboratory of Sichuan Province, West China Hospital, Sichuan University, Chengdu 610041, China., Ouyang L; Innovation Center of Nursing Research, West China Biomedical Big Data Center, State Key Laboratory of Biotherapy and Cancer Center, West China Hospital, College of Computer Science, and Collaborative Innovation Center of Biotherapy, Sichuan University, Chengdu 610065, China.

Publikováno v: Acta pharmaceutica Sinica. B [Acta Pharm Sin B] 2021 Oct; Vol. 11 (10), pp. 3092-3104. Date of Electronic Publication: 2021 Jun 07.

Discovery of novel selective PI3Kγ inhibitors through combining machine learning-based virtual screening with multiple protein structures and bio-evaluation.

Autor: Zhu J; School of Pharmaceutical Sciences, Jiangnan University, Wuxi, Jiangsu 214122, China., Li K; School of Pharmaceutical Sciences, Jiangnan University, Wuxi, Jiangsu 214122, China., Xu L; Institute of Bioinformatics and Medical Engineering, School of Electrical and Information Engineering, Jiangsu University of Technology, Changzhou 213001, China., Cai Y; School of Pharmaceutical Sciences, Jiangnan University, Wuxi, Jiangsu 214122, China., Chen Y; School of Pharmaceutical Sciences, Jiangnan University, Wuxi, Jiangsu 214122, China., Zhao X; School of Pharmaceutical Sciences, Jiangnan University, Wuxi, Jiangsu 214122, China., Li H; School of Biotechnology, Jiangnan University, Wuxi, Jiangsu 21412 2, China., Huang G; Shanghai Key Laboratory of Molecular Imaging, Shanghai University of Medicine and Health Sciences, Shanghai 201318, China., Jin J; School of Pharmaceutical Sciences, Jiangnan University, Wuxi, Jiangsu 214122, China.

Publikováno v: Journal of advanced research [J Adv Res] 2021 Apr 20; Vol. 36, pp. 1-13. Date of Electronic Publication: 2021 Apr 20 (Print Publication: 2022).