At RSC we are involved with a number of projects utilizing components of Advanced Chemistry Development software including nomenclature, physchem prediction and spectroscopy integration. This presentation was given at a small ACD/Labs user meeting in Loughborough, England in February 2013. An associated movie is available on YouTube here: http://youtu.be/2kAsyRU7lRg
RSC ChemSpider -- Managing and Integrating Chemistry on the Internet to Build...
How ACDLabs Software Tools are used by the Royal Society of Chemistry
1. ACD/Labs Support of eScience
Projects at Royal Society of Chemistry
Valery Tkachenko and Antony Williams
ACD/Labs User Meeting, Leicester, February 2013
2. RSC eScience
Royal Society of Chemistry is a member society
(>47,000 members), Publisher and Innovator in
eScience
Host of many online databases and services
ChemSpider, SyntheicPages, SpectraSchool,…
Participant in multiple grant-based projects
National Chemical Database Service
Open PHACTS
PharmaSea
3. User of multiple ACD/Labs Tools
Nomenclature generation and conversion
Physicochemical prediction algorithms
Web-based spectral display widget
“Interactive Lab” web-based prediction tools
21. Where do data come from?
ChemSpider users deposit data
Some contributions from NIST
Chemical vendors are starting to provide data.
Synthonix are one of our major contributors
(www.synthonix.com)
40. PharmaSea
• FP7 Initiative. PharmaSea: increasing value and flow
in the marine biodiscovery pipeline (2012-2017)
• Improve the quality, volume and value of active
agents discovered in the marine environment and
increase the speed at which they can be delivered
• RSC: Providing dereplication via ChemSpider,
analytical data algorithms, integration with
computer-assisted structure elucidation algorithms
41. PharmaSea
Build Natural Products Database on ChemSpider
Use Prediction technologies to populate the
database with NMR shifts and MS fragmentation
Perform dereplication – search shifts and ions
against existing database – look for hits and
substructures
Feed data to ACD/Structure Elucidator for CASE
42. Coming soon…
NIST MS data all to be deposited
Display of assignments for IR spectra and MS
spectra in SpectraSchool
MORE spectral data coming from chemical
vendors
Also in discussion – building an analytical data
repository to store analytical data of “all” forms
43. Invitations
Spectral data are welcomed from associated
syntheses, lab experiments etc.
Upload structures, spectra, analyses etc to
ChemSpider to share with the community
Play www.SpectralGame.com !!!
44. Acknowledgments
Alexey Pshenichnov and University of Leicester –
SpectraSchool
Jean-Claude Bradley, Andrew Lang, Robert Lancashire,
Kevin Thiesen (ChemDoodle) – SpectralGame
Gary Allred and Chi Wang – Synthonix Data
Ryan Sasaki, Sergey Golotvin, Pranas Japertas ACD/Labs
–Bulk data processing and Display Widget
Depositors of data – there are many!