Williams A.J.,Royal Society of Chemistry |
Yerin A.,Advanced Chemistry Development Inc.
Wiley Interdisciplinary Reviews: Computational Molecular Science | Year: 2013
The availability of systematic chemical names allows for the simple textual exchange of chemical structure information encoded into a name. The exchange of molecular structures in graphical format, molecular connection tables, or text strings encoding the molecule (e.g., SMILES and InChIs) is well established in cheminformatics and a plethora of chemical structure drawing tools exist to facilitate this exchange. However, even with well-established systematic naming rules, software tools to allow for the generation of chemical names from structural inputs, and the reversal of these systematic names back to the original chemical structure, have only been available for a short time relative to the rules themselves. Although early tools were lacking in both capability and quality, they have matured over the years to provide excellent tools for chemists. Here, we review the capabilities of existing systematic naming software algorithms and tools and review some of the challenges, limitations, and future challenges for development. © 2012 John Wiley & Sons, Ltd.
Evans R.,University of Manchester |
Deng Z.,University of Manchester |
Rogerson A.K.,University of Manchester |
McLachlan A.S.,Advanced Chemistry Development Inc. |
And 4 more authors.
Angewandte Chemie - International Edition | Year: 2013
Appealingly simple: A new method is described that allows the diffusion coefficient of a small molecule to be estimated given only the molecular weight and the viscosity of the solvent used. This method makes possible the quantitative interpretation of the diffusion domain of diffusion-ordered NMR spectra (see picture). © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Advanced Chemistry Development Inc. | Date: 2011-11-01
Computer software for analytical chemistry, chemical data and knowledge handling, workflow management, chromatography, spectroscopy, chemical and spectral searching, chemical property prediction, spectral prediction, molecular modeling, structure drawing, knowledge and database management, for use in chemistry, biochemistry, pharmaceutical chemistry and related industries.
Advanced Chemistry Development Inc. | Date: 2009-07-07
Computer software, namely, software for instrument control and automated data analysis in addition to project and workflow management, for use in automated chromatographic method development.
Cheatham S.F.,DuPont Company |
Kline M.,DuPont Company |
Sasaki R.R.,Advanced Chemistry Development Inc. |
Blinov K.A.,Advanced Chemistry Development |
And 2 more authors.
Magnetic Resonance in Chemistry | Year: 2010
The availability of cryogenically cooled probes permits routine acquisition of data from low sensitivity pulse sequences such as inadequate and 1,1-adequate. We demonstrate that the use of cryo-probe generated 1,1-adequate data in conjunction with HMBC dramatically improves computer-assisted structure elucidation (CASE) both in terms of speed and accuracy of structure generation. In this study data were obtained on two dissimilar natural products and subjected to CASE analysis with and without the incorporation of two-bond specific data. Dramatic improvements in both structure calculation times and structure candidates were observed by the inclusion of the two-bond specific data. Copyright © 2010 John Wiley & Sons, Ltd.