Articles & Third-Party References

Recent journal articles and third-party references about ACD/Labs from the last year

Title:	Resuscitating Dead Data with Unified Laboratory Intelligence
Date:	Jul 12, 2013
Author(s):	R. Sasaki
Type(s):	Article
Linked Journals:	BioScience.com
Summary:	A recent survey from the International Data Corporation (IDC) suggests that knowledge workers spend 15-35% of their time searching for information. A previous study by the same firm estimated that an enterprise with 1,000 knowledge workers loses a minimum of $6 million a year in the time workers spend searching for, and not finding, needed information.1 These types of issues are very relevant in the pharmaceutical and chemical industries. In these environments, many laboratory experiments represent expensive, time-consuming repeats of previous experiments, simply because the data cannot be found or, if found, cannot be re-used. This major inefficiency that can significantly increase the time and cost of chemical R&D can be referred to as the traditional one-and-done data life cycle.
Link(s):	BioScience Technology, July 2013

Title:	Creating Intelligence to Gain Insight
Date:	Jun 27, 2013
Author(s):	R. Sasaki
Type(s):	Article
Linked Journals:	Drug Discovery & Development
Summary:	With the ULI intelligence-from-information live cycle, organizations can benefit from the one-to-many relationships between the data and scientist interaction (left). Currently the one-and-done chemical data life cycle dominates laboratory environments based on large amounts of dead data.
Link(s):	Drug Discovery & Development, June 2013

Title:	Bridging the Gap from Information to Intelligence
Date:	Jun 15, 2013
Author(s):	R. Sasaki
Type(s):	Article
Linked Journals:	Lab Outlook
Summary:	A new category of R&D informatics solutions is helping scientists better extract and leverage knowledge from generated data.
Link(s):	Lab Outlook, June 2013, pp. 9-11

Title:	The Data Dilemma
Date:	Jun 15, 2013
Author(s):	B. Harlen (Scientific Computing World)
Type(s):	Article
Linked Journals:	Scientific Computing World
Summary:	Beth Harlen reports on the challenges of laboratory data integration.
Link(s):	Scientific Computing World, June/July 2013 (Subscription Required)

Title:	R&D Workflows: What is in the Pipeline
Date:	Apr 15, 2013
Author(s):	B. Brynko
Type(s):	Article Third-Party Reference
Summary:	Researchers today are working with a new set of digital tools in their quest for innovation. R&D is no longer just an abbreviation for research and development; R&D also stands for the process of "reach and discovery" in an information-rich environment, where volume and mass describe Big Data and where successful product rollouts involve more integration, implementation, and collaboration than ever before. Many of today's R&D labs are cloud-based platforms with web access to drive users to highly relevant content that serves a global scientific community Streamlining these R&D workflows not only promotes faster access to that critical content but more collaboration among researchers worldwide. Researchers want to work with one interface that has easy access to software services, web applications, and Web services, without toggling back and forth between disparate software applications.
Link(s):	Information Today, April 2013

Title:	RTI International Uses ACD/Web Librarian to Develop ForensicDB; Share Databases
Date:	Apr 01, 2013
Author(s):	P. Stout, et al.
Type(s):	Third-Party Reference Testimonial
Summary:	Full List of Authors: Peter Stout, Katherine Moore, Megan
Link(s):	View Summary

Title:	How Software Can Aid Decision-Making in Chromatographic Method Development
Date:	Mar 26, 2013
Author(s):	D. Adams, S. Bhal (ACD/Labs)
Type(s):	Article
Linked Journals:	Chromatography Today
Summary:	Full list of Authors: David C. Adams and Sanjivanjit K. Bhal
Link(s):	View Abstract

Title:	An Evaluation of Standardized Software for Processing GC/MS Data from Different Vendors' Instruments in a Forensic Laboratory
Date:	Mar 26, 2013
Author(s):	E. McGee, et al.
Type(s):	Article
Linked Journals:	Journal of Forensic Sciences
Summary:	Full list of Authors: Eamonn McGee, Scott MacDonald, Graham A. McGibbon, Arvin Moser
Link(s):	View Abstract

Title:	ACD/AutoChrom: Developing a chromatographic method for complex mixture separation: faster, cheaper, better (Russian Article)
Date:	Feb 01, 2013
Author(s):	V.N. Tashlitskii, et al.
Type(s):	Article
Linked Journals:	Drug Development & Registration
Summary:	The use of ACD/AutoChrom is demonstrated to develop optimum chromatographic methods for analysis of impurities and degradation products of the drug substances. The choice of strategy and the optimization criteria that lead to the development of an analysis method that satisfies the requirements of system suitability was shown. http://www.pharmjournal.ru/ Full list of Authors: V.N. Tashlitskii, D.A.Tsarev, E.M.Kazmina
Link(s):	Download Article

Title:	Improving the prediction of drug disposition in the brain
Date:	Jan 08, 2013
Author(s):	K. Lanevskij, et al.
Type(s):	Article Review
Linked Journals:	Expert Opinion on Drug Metabolism & Toxicology
Summary:	Introduction: Ability to cross the blood–brain barrier is one of the key ADME characteristics of all drug candidates regardless of their target location in the body. While good brain penetration is essential for CNS drugs, it may lead to serious side effects in case of peripherally-targeted molecules. Despite a high demand of computational methods for estimating brain transport early in drug discovery, achieving good prediction accuracy still remains a challenging task. Areas covered: This article reviews various measures employed to quantify brain delivery and recent advances in QSAR approaches for predicting these properties from the compound's structure. Additionally, the authors discuss the classification models attempting to distinguish between permeable and impermeable chemicals. Expert opinion: Recent research in the field of brain penetration modeling showed an increasing understanding of the processes involved in drug disposition, although most models of brain/plasma partitioning still rely on purely statistical considerations. Preferably, new models should incorporate mechanistic knowledge since it is the prerequisite for guiding drug design efforts in the desired direction. To increase the efficiency of computational tools, a broader view is necessary, involving rate and extent of brain penetration, as well as plasma and brain tissue binding strength, instead of relying on any single property. Expert Opinion on Drug Metabolism & Toxicology, online, Jan. 8, 2013 Full list of Authors: Kiril Lanevskij, Pranas Japertas, and Remigijus Didziapetris
Link(s):	Read summary

Title:	Structure Revision of Asperjinone Using Computer-Assisted Structure Elucidation Methods
Date:	Jan 04, 2013
Author(s):	M. Elyashberg, K. Blinov, S. Molodtsov, A.J. Williams
Type(s):	Article
Linked Journals:	Journal of Natural Products
Summary:	The elucidated structure of asperjinone, a natural product isolated from thermophilic Aspergillus terreus, was revised using the expert system Structure Elucidator. The reliability of the revised structure was confirmed using 180 structures containing the (3,3-dimethyloxiran-2-yl)methyl fragment as a basis for comparison and whose chemical shifts contradict the suggested structure.
Link(s):	J. Nat. Prod., 76:113-116, 2013

Title:	Using a combination of atomic force microscopy and computer assisted structure elucidation to determine the structure of bjørnøyoxazole, a highly modified halogenated dipeptide from the Arctic hydrozoan Thuiaria breitfussi
Date:	Dec 03, 2012
Author(s):	K.Ѳ. Hanssen, B. Schuler, A..J. Williams, T. B. Demissie, E. Hansen, J. H. Andersen, J. Svenson, K. Blinov, M. Repisky, F. Mohn, G. Meyer, J.-S. Svendsen, K. Ruud, M. Elyashberg, L.Gross, M. Jaspars, and J. Isaksson
Type(s):	Article
Linked Journals:	Angewandte Chemie International Edition
Summary:	Turning a new leaf: The first structures isolated from Thuiaria breitfussi, the breitfussins, are presented. This structural class consists of indole–oxazole–pyrrole units. Limited quantities prevented crystallization; therefore, the structures were solved using a novel combination of AFM, computer-aided structure elucidation (CASE), and DFT calculations. Visualization by AFM determined all the connection points of the cyclic systems and the other substituents.
Link(s):	Angew. Chem. Int. Ed.. 51(49):12238-12241,2012

Title:	Identification of Methoxyisoflavone Metabolites in Human Urine by UPLC/QTOF/MSe
Date:	Nov 07, 2012
Author(s):	P. Arpino (Chimie Paris)
Type(s):	Presentation Third-Party Reference
Link(s):	Download Presentation

Title:	ACD/Spectrus Russian Article
Date:	Nov 01, 2012
Author(s):	Eduard Kolovanov
Type(s):	Article
Linked Journals:	Journal Analytica Russia
Summary:	ACD/Labs scientific expert and distributor, Eduard Kolovanov discusses the advantages of ACD/Spectrus software for spectroscopic data and knowledge management; identification of impurities, degradants and metabolites; development of separation methods for complex mixtures; and chemical structure confirmation and determination (in Russian, Analytica #6, 2012, pp 22-29, http://www.j-analytics.ru)
Link(s):	Download Article

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