Resources Archive - Page 58 of 58

Study Finds ACD/Labs pK_a Predictions to be Most Accurate

Sherry Myles Mar 11, 2007

A recently published study comparing pKa prediction tools found ACD/pKa to be the best based on several criteria. Toronto, Canada (March 11, 2007)—Researchers at Pardubice University in the Czech Republic published a study in the December 2007 issue of Analytical and Bioanalytical Chemistry evaluating the accuracy and predictive power of four pKa prediction software tools...

Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments

ACDLabs Mar 23, 2004

A strategy to utilize molecular fragments has been developed and optimized based on specific challenging examples. Experience gained by solving more than 150 structure elucidation problems from a variety of literature sources is also reviewed in this work.

Automated Structure Elucidation—the Benefits of a Symbiotic Relationship between the Spectroscopist and the Expert System

ACDLabs Dec 1, 2003

Characteristic features of a new expert system StrucEluc are described. We review here the results of challenging this system with over 100 structure elucidation problems where the 2D NMR peak tables presented in original journal publications provided the input data.

Computer-assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system

ACDLabs Mar 31, 2003

This paper considers the strategy of the StrucEluc expert system application for structure elucidation of new natural products when there is a lack of connectivity information that is characteristic of proton-deficient molecules. It is shown that in this case, a database search for fragments using a 13C NMR spectrum as input allows an investigator to...

Application of a New Expert System for the Structure Elucidation of Natural Products from their 1D and 2D NMR Data

ACDLabs May 1, 2002

Described herein are applications of the latest version of the StrucEluc expert software system, enhanced to use 2D NMR data, to the structure elucidation of 60 recently isolated natural products.

CAS Will Enrich Databases with Calculated Properties and Reactions Back to 1975

Sherry Myles Aug 26, 2001

STN®, SciFinder® and SciFinder Scholar Will Give Researchers More Powerful Content for Scientific Discovery Columbus, OH, August 26, 2001 – Chemical Abstracts Service (CAS) is extending the reach and content of its databases, already recognized as the world’s most comprehensive for chemistry-related research and substance information. Researchers seeking candidate substances for new drugs will benefit...

An expert system for automated structure elucidation utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR correlations

ACDLabs Apr 1, 2001

A software program for the automated structure elucidation of complex organic molecules using an expert system and utilizing 2D homo- and heteronuclear correlation 1H, 13C and 15N NMR spectroscopy is described. The methodology is illustrated on the basis of the automated structure determination of strychnine and some other examples.

A new approach to computer-aided molecular structure elucidation: the expert system Structure Elucidator

ACDLabs Oct 1, 1999

This article concerns a new expert system for elucidating structures of organic compounds from their spectra, where two principally different molecular generators are used.