Web tools for predictive toxicology model building

被引:6
作者
Jeliazkova, Nina [1 ]
机构
[1] IdeaConsult Ltd, Sofia 1000, Bulgaria
关键词
model building; predictive toxicology; QSAR; web applications; web services; WORLD-WIDE-WEB; SERVICE INFRASTRUCTURE; APPLICABILITY DOMAIN; QSAR; CHEMISTRY; BIOINFORMATICS; DATABASE; INTERNET; BIOLOGY; SEARCH;
D O I
10.1517/17425255.2012.685158
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
Introduction: The development and use of web tools in chemistry has accumulated more than 15 years of history already. Powered by the advances in the Internet technologies, the current generation of web systems are starting to expand into areas, traditional for desktop applications. The web platforms integrate data storage, cheminformatics and data analysis tools. The ease of use and the collaborative potential of the web is compelling, despite the challenges. Areas covered: The topic of this review is a set of recently published web tools that facilitate predictive toxicology model building. The focus is on software platforms, offering web access to chemical structure-based methods, although some of the frameworks could also provide bioinformatics or hybrid data analysis functionalities. A number of historical and current developments are cited. In order to provide comparable assessment, the following characteristics are considered: support for workflows, descriptor calculations, visualization, modeling algorithms, data management and data sharing capabilities, availability of GUI or programmatic access and implementation details. Expert opinion: The success of the Web is largely due to its highly decentralized, yet sufficiently interoperable model for information access. The expected future convergence between cheminformatics and bioinformatics databases provides new challenges toward management and analysis of large data sets. The web tools in predictive toxicology will likely continue to evolve toward the right mix of flexibility, performance, scalability, interoperability, sets of unique features offered, friendly user interfaces, programmatic access for advanced users, platform independence, results reproducibility, curation and crowdsourcing utilities, collaborative sharing and secure access.
引用
收藏
页码:791 / 801
页数:11
相关论文
共 99 条
[1]  
Accerlrys, PIP PIL
[2]   The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age [J].
Adams, Sam ;
de Castro, Pablo ;
Echenique, Pablo ;
Estrada, Jorge ;
Hanwell, Marcus D. ;
Murray-Rust, Peter ;
Sherwood, Paul ;
Thomas, Jens ;
Townsend, Joe .
JOURNAL OF CHEMINFORMATICS, 2011, 3
[3]  
[Anonymous], OP SOURC PROBL SOLV
[4]  
[Anonymous], JCHEM
[5]  
[Anonymous], TOX HAZ EST DEC TREE
[6]  
[Anonymous], 2010, JCHEM
[7]  
[Anonymous], 37SIGNALS
[8]   ChemMine tools: an online service for analyzing and clustering small molecules [J].
Backman, Tyler W. H. ;
Cao, Yiqun ;
Girke, Thomas .
NUCLEIC ACIDS RESEARCH, 2011, 39 :W486-W491
[9]  
Bembenek Scott D, 2004, Methods Mol Biol, V275, P65
[10]   BioCatalogue: a universal catalogue of web services for the life sciences [J].
Bhagat, Jiten ;
Tanoh, Franck ;
Nzuobontane, Eric ;
Laurent, Thomas ;
Orlowski, Jerzy ;
Roos, Marco ;
Wolstencroft, Katy ;
Aleksejevs, Sergejs ;
Stevens, Robert ;
Pettifer, Steve ;
Lopez, Rodrigo ;
Goble, Carole A. .
NUCLEIC ACIDS RESEARCH, 2010, 38 :W689-W694