SlideShare is now on Android. 15 million presentations at your fingertips.  Get the app

×
  • Share
  • Email
  • Embed
  • Like
  • Save
  • Private Content
 

Chemical Databases and Open Chemistry on the Desktop

by Technical Leader at Kitware, Inc on Aug 26, 2011

  • 8,524 views

The modern chemist has access to large databases containing both experimental and calculated data. The power of HPC resources continues to increase, with more practitioners having routine access to ...

The modern chemist has access to large databases containing both experimental and calculated data. The power of HPC resources continues to increase, with more practitioners having routine access to powerful computational chemistry tools. This places an increasingly high burden on users to assimilate these resources into their workflow in order to effectively utilize resources. The creation of an open, extensible application framework that puts computational tools, data, and domain specific knowledge at the fingertips of chemists is increasingly important. A data-centric approach to chemistry, storing all data in a searchable database, will empower users to efficiently collaborate, innovate, and push the frontiers of research. Providing an open, user-friendly and extensible application will open up new tools to experimental chemists, while providing computational chemists the ability to address greater challenges. Additionally, by distributing experimental and computational data across the research community, incorporating cheminformatics analytics techniques, and providing visual search for chemical structures, the workflow of both groups can be significantly improved. This requires suitable data formats for data exchange, and databases with appropriate APIs for querying, and uploading data in order to effectively share. This talk will discuss recent progress made in developing a suite of open chemistry applications on the desktop. The applications can query online databases, such as the NIH structure resolver service, download and manipulate structures, and prepare input files for standalone computational chemistry codes. Another application developed to submit jobs, monitor and retrieve results from HPC resources will also be shown, and a desktop chemistry database browser. The Quixote project aims to establish standards for data exchange in computational chemistry, along with data repositories for organizations. Establishing these standards is important to promote open, reproducible chemistry, and their integration into user-friendly desktop applications will promote their integration in the standard workflow of researchers.

Statistics

Views

Total Views
8,524
Views on SlideShare
3,024
Embed Views
5,500

Actions

Likes
0
Downloads
16
Comments
0

30 Embeds 5,500

http://blog.cryos.net 3124
http://blog.cryos.org 1008
http://www.cryos.net 584
http://cryos.net 242
http://cryos.org 149
http://lanyrd.com 117
http://cryos.co.uk 76
http://www.cryos.org 51
http://www.cryos.co.uk 43
http://school.cryos.org 20
http://abtasty.com 17
http://50-56-187-70.static.rackspacecloud.com 11
http://mail.cryos.net 9
http://mywebs.cryos.net 8
http://50.56.187.70 7
http://www.365dailyjournal.com 7
http://translate.googleusercontent.com 5
http://prlog.ru 4
http://www.linkedin.com 3
http://twitter.com 2
http://ranksit.com 2
http://131.253.14.250 2
http://www.prelude.cryos.net 2
http://cryos 1
http://www.ranksit.com 1
http://seoautomated.com 1
http://hrt.happy.nu 1
http://blog.cryos.net.sixxs.org 1
http://www.prelude.cryos.net. 1
http://webcache.googleusercontent.com 1
More...

Accessibility

Categories

Upload Details

Uploaded via SlideShare as Adobe PDF

Usage Rights

© All Rights Reserved

Report content

Flagged as inappropriate Flag as inappropriate
Flag as inappropriate

Select your reason for flagging this presentation as inappropriate.

Cancel
Post Comment
Edit your comment

Chemical Databases and Open Chemistry on the Desktop Chemical Databases and Open Chemistry on the Desktop Presentation Transcript