Resources Archive - Page 55 of 58

Empirical and DFT GIAO quantum-mechanical methods of (13)C chemical shifts prediction: competitors or collaborators?

ACDLabs Jan 27, 2010

The accuracy of 13C chemical shift prediction by both DFT GIAO quantum-mechanical (QM) and empirical methods was compared using 205 structures for which experimental and QM-calculated chemical shifts were published in the literature. The strategy could provide a synergistic effect if the advantages intrinsic to each method are exploited.

A ‘Spectroscopist’s Dream’ Captures the Imagination of Journal Readers

Sherry Myles Nov 3, 2009

An article describing structure elucidation methods using NMR achieves status as one of the top 10 most accessed articles in the Journal of Cheminformatics Toronto, Canada (November 3, 2009)—An article entitled ‘Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist’s dream’ written by scientists at Advanced Chemistry Development, Inc., (ACD/Labs), The Russian Academy of Sciences, and...

ACD/Labs Incorporates New Company to Serve Germany, Austria, Switzerland

Sherry Myles Sep 1, 2009

Frankfurt, Germany (September 1, 2009)—Advanced Chemistry Development, Inc., (ACD/Labs) is pleased to announce the incorporation of a new branch of the company in Frankfurt, Germany. Advanced Chemistry Development Germany GmbH begins operation on September 1st, 2009. For nearly 10 years, ACD/Labs has been serving the pharmaceutical and chemical industries in Germany, Austria, and Switzerland, first...

Complicated Samples? Find Just What You Need with ACD/IntelliTarget

Sherry Myles Jun 1, 2009

New LC/MS and GC/MS deconvolution software makes confirming the presence of known compounds in messy samples faster and easier. Toronto, Canada (June 1, 2009)—ACD/Labs announces the release of new software for target analysis of complicated LC/MS and GC/MS datasets, without the tedious and difficult manual interpretation. ACD/IntelliTarget quickly confirms the presence or absence of known...

Academia to Benefit from ACD/Labs’ Anniversary Generosity

Sherry Myles May 19, 2009

CEAP Initiative Makes Chemical Drawing Package Available to Schools Toronto, Canada (May 19, 2009)—As part of their 15th anniversary celebrations, Advanced Chemistry Development, Inc., (ACD/Labs) has launched a new program in which they will provide site-wide licenses of their chemical structure drawing package, ACD/ChemSketch Freeware, to academic institutions. While many institutions have benefited from academic...

A Systematic Approach for the Generation and Verification of Structural Hypotheses

ACDLabs May 1, 2009

In this article we hope to show that the most rational manner by which to create structural hypotheses is actually by the application of an expert system capable of deducing all potential structures consistent with the experimental spectral data and specifically using 2D NMR data.

Computer-Assisted Methods for Molecular Structure Elucidation: Realizing a Spectroscopist’s Dream

ACDLabs Mar 17, 2009

This article coincides with the 40 year anniversary of the first published works devoted to the creation of algorithms for computer-aided structure elucidation (CASE). The general principles on which CASE methods are based will be reviewed and the present state of the art in this field will be described using, as an example, the expert...

ACD/ChemSketch Freeware Celebrates One Million Downloads with a New Version

Sherry Myles Mar 5, 2009

Version 12 of the popular chemical drawing software is now available for download on the ACD/Labs website. Toronto, Canada (March 5, 2009)—Advanced Chemistry Development, Inc., (ACD/Labs) developers of expert chemistry software, recently marked the one millionth download of their free chemical drawing package, ACD/ChemSketch Freeware. Now, the newest version of ChemSketch Freeware is available for...

The Application of Empirical Methods of 13C NMR Chemical Shift Prediction as a Filter for Determining Possible Relative Stereochemistry

ACDLabs Feb 10, 2009

The reliable determination of stereocenters contained within chemical structures usually requires utilization of NMR data, chemical derivatization, molecular modeling, quantum-mechanical (QM) calculations and, if available, X-ray analysis. In this article, we show that the number of stereoisomers which need to be thoroughly verified, can be significantly reduced by the application of NMR chemical shift calculation...

ACD/Labs and Pharma Algorithms Join Forces to Strengthen In Silico Screening and Prediction

Sherry Myles Feb 9, 2009

Toronto, Canada (February 9, 2009)—Advanced Chemistry Development, Inc., (ACD/Labs) and Pharma Algorithms, Inc., have joined software development and business resources to better serve the extensive Chemical, Environmental, and Pharmaceutical markets, creating a new leader in in silico physicochemical, ADME, Metabolism, and Toxicology screening and prediction. Both private companies have been in business for over a decade and...