Name
Title | ||
|---|---|---|
New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling. |
Abstract | ||
|---|---|---|
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. |
Year | DOI | Venue |
|---|---|---|
2015 | 10.1021/ci500667v | JOURNAL OF CHEMICAL INFORMATION AND MODELING |
Field | DocType | Volume |
Data mining,Query language,XML,Computer science,Software,Electronic systems,Bioinformatics,Chemical space,Chemotype,Markup language | Journal | 55 |
Issue | ISSN | Citations |
3 | 1549-9596 | 3 |
PageRank | References | Authors |
0.44 | 0 | 15 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Chihae Yang | 1 | 3 | 0.44 |
| Aleksey Tarkhov | 2 | 3 | 0.78 |
| Jörg Marusczyk | 3 | 3 | 0.78 |
| Bruno Bienfait | 4 | 124 | 18.03 |
| Johann Gasteiger | 5 | 530 | 85.24 |
| Thomas Kleinöder | 6 | 3 | 0.78 |
| Tomasz Magdziarz | 7 | 6 | 1.70 |
| Oliver Sacher | 8 | 26 | 3.08 |
| Christof H Schwab | 9 | 16 | 1.89 |
| Johannes Schwöbel | 10 | 6 | 1.25 |
| Lothar Terfloth | 11 | 25 | 6.34 |
| Kirk Arvidson | 12 | 3 | 0.44 |
| Ann M. Richard | 13 | 8 | 1.63 |
| Andrew P Worth | 14 | 5 | 1.22 |
| James Rathman | 15 | 3 | 0.44 |