气候变化领域集成服务门户(CCPortal): New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling

CCPortal

DOI	10.1021/ci500667v
	New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling
	Yang, Chihae 1,2,4; Tarkhov, Aleksey 1; Marusczyk, Joerg 1; Bienfait, Bruno 1; Gasteiger, Johann 1; Kleinoeder, Thomas 1; Magdziarz, Tomasz 1; Sacher, Oliver 1; Schwab, Christof H.1; Schwoebel, Johannes 1; Terfloth, Lothar 1; Arvidson, Kirk 4; Richard, Ann 5; Worth, Andrew 6; Rothman, James 2,3
发表日期	2015-03-01
ISSN	1549-9596
卷号	55 期号:3 页码:510-528
英文摘要	In designing an Electronic Lab Notebook (ELN), there is a balance to be struck between keeping it as general and multidisciplinary as possible for simplicity of use and maintenance and introducing more domain-specific functionality to increase its appeal to target research areas. Here, we describe the results of a collaboration between the Royal Society of Chemistry (RSC) and the University of Southampton, guided by the aims of the Dial-a-Molecule Grand Challenge, intended to achieve the best of both worlds and augment a discipline-agnostic ELN, LabTrove, with chemistry-specific functionality and using data provided by the ChemSpider platform. This has been done using plug-in technology to ensure maximum transferability with minimal effort of the chemistry functionality to other ELNs and equally other subject-specific functionality to LabTrove. The resulting product, ChemTrove, has undergone a usability trial by selected academics, and the resulting feedback will guide the future development of the underlying ELN technology.
语种	英语
WOS记录号	WOS:000351652900005
来源期刊	JOURNAL OF CHEMICAL INFORMATION AND MODELING
来源机构	美国环保署
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/60758
作者单位	1.Mol Networks GmbH, D-91052 Erlangen, Germany; 2.Altamira LLC, Columbus, OH 43235 USA; 3.Ohio State Univ, Dept Chem & Biomol Engn, Columbus, OH 43210 USA; 4.US FDA, Ctr Food Safety & Appl Nutr, Off Food Addit Safety FDA CFSAN OFAS, College Pk, MD 20740 USA; 5.US EPA, Natl Ctr Computat Toxicol, Res Triangle Pk, NC 27711 USA; 6.EC Joint Res Ctr JRC, I-21027 Ispra, Italy
推荐引用方式 GB/T 7714	Yang, Chihae,Tarkhov, Aleksey,Marusczyk, Joerg,et al. New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling[J]. 美国环保署,2015,55(3):510-528.
APA	Yang, Chihae.,Tarkhov, Aleksey.,Marusczyk, Joerg.,Bienfait, Bruno.,Gasteiger, Johann.,...&Rothman, James.(2015).New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling.JOURNAL OF CHEMICAL INFORMATION AND MODELING,55(3),510-528.
MLA	Yang, Chihae,et al."New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling".JOURNAL OF CHEMICAL INFORMATION AND MODELING 55.3(2015):510-528.