Andreas Dander, Laurin Aj Mueller, Ralf Gallasch, Stephan Pabinger, Frank Emmert-Streib, Armin Graber, Matthias Dehmer
{"title":"一个使用PubChem化合物的大型分子描述符数据库。","authors":"Andreas Dander, Laurin Aj Mueller, Ralf Gallasch, Stephan Pabinger, Frank Emmert-Streib, Armin Graber, Matthias Dehmer","doi":"10.1186/1751-0473-8-22","DOIUrl":null,"url":null,"abstract":"<p><strong>Background: </strong>Molecular descriptors have been extensively used in the field of structure-oriented drug design and structural chemistry. They have been applied in QSPR and QSAR models to predict ADME-Tox properties, which specify essential features for drugs. Molecular descriptors capture chemical and structural information, but investigating their interpretation and meaning remains very challenging.</p><p><strong>Results: </strong>This paper introduces a large-scale database of molecular descriptors called COMMODE containing more than 25 million compounds originated from PubChem. About 2500 DRAGON-descriptors have been calculated for all compounds and integrated into this database, which is accessible through a web interface at http://commode.i-med.ac.at.</p>","PeriodicalId":35052,"journal":{"name":"Source Code for Biology and Medicine","volume":"8 1","pages":"22"},"PeriodicalIF":0.0000,"publicationDate":"2013-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1186/1751-0473-8-22","citationCount":"4","resultStr":"{\"title\":\"[COMMODE] a large-scale database of molecular descriptors using compounds from PubChem.\",\"authors\":\"Andreas Dander, Laurin Aj Mueller, Ralf Gallasch, Stephan Pabinger, Frank Emmert-Streib, Armin Graber, Matthias Dehmer\",\"doi\":\"10.1186/1751-0473-8-22\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><strong>Background: </strong>Molecular descriptors have been extensively used in the field of structure-oriented drug design and structural chemistry. They have been applied in QSPR and QSAR models to predict ADME-Tox properties, which specify essential features for drugs. Molecular descriptors capture chemical and structural information, but investigating their interpretation and meaning remains very challenging.</p><p><strong>Results: </strong>This paper introduces a large-scale database of molecular descriptors called COMMODE containing more than 25 million compounds originated from PubChem. About 2500 DRAGON-descriptors have been calculated for all compounds and integrated into this database, which is accessible through a web interface at http://commode.i-med.ac.at.</p>\",\"PeriodicalId\":35052,\"journal\":{\"name\":\"Source Code for Biology and Medicine\",\"volume\":\"8 1\",\"pages\":\"22\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2013-11-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1186/1751-0473-8-22\",\"citationCount\":\"4\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Source Code for Biology and Medicine\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1186/1751-0473-8-22\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"Decision Sciences\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Source Code for Biology and Medicine","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1186/1751-0473-8-22","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Decision Sciences","Score":null,"Total":0}
[COMMODE] a large-scale database of molecular descriptors using compounds from PubChem.
Background: Molecular descriptors have been extensively used in the field of structure-oriented drug design and structural chemistry. They have been applied in QSPR and QSAR models to predict ADME-Tox properties, which specify essential features for drugs. Molecular descriptors capture chemical and structural information, but investigating their interpretation and meaning remains very challenging.
Results: This paper introduces a large-scale database of molecular descriptors called COMMODE containing more than 25 million compounds originated from PubChem. About 2500 DRAGON-descriptors have been calculated for all compounds and integrated into this database, which is accessible through a web interface at http://commode.i-med.ac.at.
期刊介绍：
Source Code for Biology and Medicine is a peer-reviewed open access, online journal that publishes articles on source code employed over a wide range of applications in biology and medicine. The journal"s aim is to publish source code for distribution and use in the public domain in order to advance biological and medical research. Through this dissemination, it may be possible to shorten the time required for solving certain computational problems for which there is limited source code availability or resources.
![[COMMODE] a large-scale database of molecular descriptors using compounds from PubChem.](https://img.booksci.cn/booksciimg/2013-11/2023120578217515879481026209392.jpg)
![[COMMODE] a large-scale database of molecular descriptors using compounds from PubChem.](https://img.booksci.cn/booksciimg/2013-11/2023120578256903844208713054936.jpg)
![[COMMODE] a large-scale database of molecular descriptors using compounds from PubChem.](https://img.booksci.cn/booksciimg/2013-11/2023120578272609451100152485715.jpg)
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
