ChemProt-2.0: visual navigation in a disease chemical biology database.
ChemProt-2.0: visual navigation in a disease chemical biology database.
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DOI：
10.1093/nar/gks1166
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发表时间：
2013-01
影响因子：
14.9
通讯作者：
Taboureau O
中科院分区：
文献类型：
--
作者：
Kim Kjærulff S;Wich L;Kringelum J;Jacobsen UP;Kouskoumvekaki I;Audouze K;Lund O;Brunak S;Oprea TI;Taboureau O
ChemProt-2.0（http：//www.cbs.dtu.dk/services/ChemProt-2.0）是与疾病和临床结果信息集成的多种化学蛋白质注释资源的公开可用汇编。该数据库已更新为> 115万种化合物，其中15290种蛋白质的生物活性测量值为532万。每个蛋白质都与基于超过50万种相互作用的质量评分人类蛋白质-蛋白质相互作用数据相关联，用于通过蛋白质复合物研究疾病和生物学结果（疾病，途径和GO术语）。在ChemProt-2.0中，治疗效果以及药物不良反应已被整合，允许提示与临床结果相关的蛋白质。基于相似性集成方法计算新的化学结构指纹图谱。还集成了蛋白质序列相似性搜索以评估蛋白质的混杂性，这可以帮助预测脱靶效应。最后，将数据库集成到一个可视化界面中，使小分子的药理学空间导航成为可能。列入了过滤选项，以便利和指导具体查询的动态搜索。
ChemProt-2.0 (http://www.cbs.dtu.dk/services/ChemProt-2.0) is a public available compilation of multiple chemical–protein annotation resources integrated with diseases and clinical outcomes information. The database has been updated to >1.15 million compounds with 5.32 millions bioactivity measurements for 15 290 proteins. Each protein is linked to quality-scored human protein–protein interactions data based on more than half a million interactions, for studying diseases and biological outcomes (diseases, pathways and GO terms) through protein complexes. In ChemProt-2.0, therapeutic effects as well as adverse drug reactions have been integrated allowing for suggesting proteins associated to clinical outcomes. New chemical structure fingerprints were computed based on the similarity ensemble approach. Protein sequence similarity search was also integrated to evaluate the promiscuity of proteins, which can help in the prediction of off-target effects. Finally, the database was integrated into a visual interface that enables navigation of the pharmacological space for small molecules. Filtering options were included in order to facilitate and to guide dynamic search of specific queries.
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DOI：
10.1021/ci010132r
发表时间：
2002-11-01
期刊：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
影响因子：
--
作者：
Durant, JL;Leland, BA;Nourse, JG
通讯作者：
Nourse, JG
影响因子：
14.9
作者：
Kanehisa M;Goto S;Sato Y;Furumichi M;Tanabe M
通讯作者：
Tanabe M
影响因子：
14.9
作者：
Dimmer EC;Huntley RP;Alam-Faruque Y;Sawford T;O'Donovan C;Martin MJ;Bely B;Browne P;Mun Chan W;Eberhardt R;Gardner M;Laiho K;Legge D;Magrane M;Pichler K;Poggioli D;Sehra H;Auchincloss A;Axelsen K;Blatter MC;Boutet E;Braconi-Quintaje S;Breuza L;Bridge A;Coudert E;Estreicher A;Famiglietti L;Ferro-Rojas S;Feuermann M;Gos A;Gruaz-Gumowski N;Hinz U;Hulo C;James J;Jimenez S;Jungo F;Keller G;Lemercier P;Lieberherr D;Masson P;Moinat M;Pedruzzi I;Poux S;Rivoire C;Roechert B;Schneider M;Stutz A;Sundaram S;Tognolli M;Bougueleret L;Argoud-Puy G;Cusin I;Duek-Roggli P;Xenarios I;Apweiler R
通讯作者：
Apweiler R
影响因子：
5.8
作者：
Bauer-Mehren, Anna;Rautschka, Michael;Furlong, Laura I.
通讯作者：
Furlong, Laura I.
影响因子：
3.9
作者：
Amberger, Joanna;Bocchini, Carol;Hamosh, Ada
通讯作者：
Hamosh, Ada