Drug Discovery Today: Technologies最新文献_第6页

Recent advances in self-adjuvanting glycoconjugate vaccines 自佐剂糖结合疫苗的最新进展

Drug Discovery Today: Technologies Pub Date : 2020-12-01 DOI: 10.1016/j.ddtec.2020.11.006

Yoshiyuki Manabe , Tsung-Che Chang , Koichi Fukase

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引用次数: 4

A comprehensive approach to X-ray crystallography for drug discovery at a synchrotron facility — The example of Diamond Light Source 同步加速器中用于药物发现的x射线晶体学的综合方法——以金刚石光源为例

Drug Discovery Today: Technologies Pub Date : 2020-12-01 DOI: 10.1016/j.ddtec.2020.10.003

Marco Mazzorana, Elizabeth J. Shotton, David R. Hall

{"title":"A comprehensive approach to X-ray crystallography for drug discovery at a synchrotron facility — The example of Diamond Light Source","authors":"Marco Mazzorana, Elizabeth J. Shotton, David R. Hall","doi":"10.1016/j.ddtec.2020.10.003","DOIUrl":"10.1016/j.ddtec.2020.10.003","url":null,"abstract":"<div><p>A detailed understanding of the interactions between drugs and their targets is crucial to develop the best possible therapeutic agents. Structure-based drug design relies on the availability of high-resolution structures obtained primarily through X-ray crystallography. Collecting and analysing quickly a large quantity of structural data is crucial to accelerate drug discovery pipelines. Researchers from academia and industry can access the highly automated macromolecular crystallography (MX) beamlines of Diamond Light Source, the UK national synchrotron, to rapidly collect diffraction data from large numbers of crystals. With seven beamlines dedicated to MX, Diamond offers bespoke solutions for a wide variety of user requirements. Working in synergy with state-of-the-art laboratories and other life science instruments to provide an integrated offering, the MX beamlines provide innovative and multidisciplinary approaches to the determination of structures of new pharmacological targets as well as the efficient study of protein-ligand complexes.</p></div>","PeriodicalId":36012,"journal":{"name":"Drug Discovery Today: Technologies","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.ddtec.2020.10.003","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39592992","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 4

Structure-based glycoconjugate vaccine design: The example of Group B Streptococcus type III capsular polysaccharide 基于结构的糖结合疫苗设计:以B群链球菌III型荚膜多糖为例

Drug Discovery Today: Technologies Pub Date : 2020-12-01 DOI: 10.1016/j.ddtec.2020.11.003

Filippo Carboni, Roberto Adamo

{"title":"Structure-based glycoconjugate vaccine design: The example of Group B Streptococcus type III capsular polysaccharide","authors":"Filippo Carboni, Roberto Adamo","doi":"10.1016/j.ddtec.2020.11.003","DOIUrl":"10.1016/j.ddtec.2020.11.003","url":null,"abstract":"<div><p>Microbial surface polysaccharides are important virulence factors and targets for vaccine development. Glycoconjugate vaccines, obtained by covalently linking carbohydrates and proteins, are well established tools for prevention of bacterial infections. Elucidation of the minimal portion involved in the interactions with functional antibodies is of utmost importance for the understanding of their mechanism of induction of protective immune responses and the design of synthetic glycan based vaccines. Typically, this is achieved by combination of different techniques, which include ELISA, glycoarray, Surface Plasmon Resonance in conjunction with approaches for mapping at atomic level the position involved in binding, such as Saturation Transfer NMR and X-ray crystallography. This review provides an overview of the structural studies performed to map glycan epitopes (<em>glycotopes</em>), with focus on the highly complex structure of Group <em>B Streptococcus</em> type III (GBSIII) capsular polysaccharide. Furthermore, it describes the rational process followed to translate the obtained information into the design of a protective glycoconjugate vaccine based on a well-defined synthetic glycan epitope.</p></div>","PeriodicalId":36012,"journal":{"name":"Drug Discovery Today: Technologies","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.ddtec.2020.11.003","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39108120","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 5

On failure modes in molecule generation and optimization 分子生成与优化中的失效模式

Drug Discovery Today: Technologies Pub Date : 2019-12-01 DOI: 10.1016/j.ddtec.2020.09.003

Philipp Renz , Dries Van Rompaey , Jörg Kurt Wegner , Sepp Hochreiter , Günter Klambauer

引用次数: 74

Generative topographic mapping in drug design 药物设计中的生成地形图绘制

Drug Discovery Today: Technologies Pub Date : 2019-12-01 DOI: 10.1016/j.ddtec.2020.06.003

Dragos Horvath, Gilles Marcou, Alexandre Varnek

引用次数: 17

Molecular property prediction: recent trends in the era of artificial intelligence 分子性质预测:人工智能时代的最新趋势

Drug Discovery Today: Technologies Pub Date : 2019-12-01 DOI: 10.1016/j.ddtec.2020.05.001

Jie Shen , Christos A. Nicolaou

引用次数: 50

Practical considerations for active machine learning in drug discovery 主动机器学习在药物发现中的实际考虑

Drug Discovery Today: Technologies Pub Date : 2019-12-01 DOI: 10.1016/j.ddtec.2020.06.001

Daniel Reker

引用次数: 39

Selecting machine-learning scoring functions for structure-based virtual screening 为基于结构的虚拟筛选选择机器学习评分函数

Drug Discovery Today: Technologies Pub Date : 2019-12-01 DOI: 10.1016/j.ddtec.2020.09.001

Pedro J. Ballester

引用次数: 29

AI-assisted synthesis prediction 人工智能辅助合成预测

Drug Discovery Today: Technologies Pub Date : 2019-12-01 DOI: 10.1016/j.ddtec.2020.06.002

Simon Johansson , Amol Thakkar , Thierry Kogej , Esben Bjerrum , Samuel Genheden , Tomas Bastys , Christos Kannas , Alexander Schliep , Hongming Chen , Ola Engkvist

引用次数: 25

Proteochemometrics – recent developments in bioactivity and selectivity modeling 蛋白质化学计量学 - 生物活性和选择性建模的最新进展

Drug Discovery Today: Technologies Pub Date : 2019-12-01 DOI: 10.1016/j.ddtec.2020.08.003

Brandon J. Bongers, Adriaan. P. IJzerman, Gerard J.P. Van Westen

引用次数: 24