Free chemical property predictions available for UK academics from EPSRC, RSC, and ACD/Labs

Toronto, Canada (22 April, 2013) — The Royal Society of Chemistry (RSC) has taken over responsibility for the UK’s National Chemical Database Service (CDS), funded to EPSRC, which provides free access to a number of online chemistry databases and services to UK academics.

As part of this change, the latest version of ACD/I-Lab from Advanced Chemistry Development, Inc., (ACD/Labs) is now available to all UK academics.  I-Lab provides online predictions and databases for NMR spectra and chemical shifts, physicochemical properties, and chemical nomenclature.  The latest version adds predictions for ADME and toxicity properties, and uses the same predictive algorithms as ACD/Labs’ newest desktop software.

Faculty and students at any academic institution throughout the UK can access I-Lab at the CDS website (http://cds.rsc.org/). Users can obtain NMR chemical shift predictions, or search databases of spectra for 1H, 13C, 15N, 19F, and 31P NMR. In addition, databases and predictions for a wide range of physical properties such as pKa, logP, aqueous solubility, ADME-Tox properties such as bioavailability, aquatic toxicity, and many more are available.

I-Lab also includes a nomenclature module for the generation of IUPAC and CAS chemical names for molecules of fewer than 255 atoms. Accurate chemical names can be generated from the molecular structure, or a structure can be obtained for a supplied systematic name.

The aim of the CDS is to ensure that the growing body of information from chemical research is conveniently accessible to its target community. By making ACD/I-Lab available to users, RSC is fulfilling their goal for the CDS – to continue developing a chemistry data repository for UK academia, and to build tools, models and services on this data store to increase the value and impact of researchers’ funded work. 

Advanced Chemistry Development, Inc. (ACD/Labs) is a chemistry software company that develops and commercializes enterprise and desktop solutions to support R&D efforts, and preserve and re-use legacy chemical and analytical knowledge. ACD/Labs’ areas of expertise include a unique knowledge management solution; spectroscopic data processing and interpretation for NMR, MS, LC/MS, IR, UV, other  optical, and hyphenated instrumental techniques; chemical structure confirmation, verification, and elucidation; impurity,  metabolism, and degradation research; ADME-Tox and physicochemical property prediction, and property-based lead optimization; chromatographic method development and optimization; and chemical nomenclature. We also provide integration with existing Informatics systems and undertake custom projects including enterprise-level automation. A private company founded in 1994, ACD/Labs has worldwide sales and support presence, with offices in N. America, Europe, and Asia. (www.acdlabs.com)
 
The Royal Society of Chemistry (RSC) is the largest organisation in Europe for advancing the chemical sciences. Supported by a worldwide network of members and an international publishing business, our activities span education, conferences, science policy and the promotion of chemistry to the public. (http://www.rsc.org/) 

Contact Information

Steve Hayward

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ACD/Labs, Inc.

(1) (800) 304-3988

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