Publications and Presentations made in 2005 |
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Magn. Reson. Chem.; Volume 43, Issue 12 , Pages 999 - 1007
"Analysis and Elimination of Artifacts in Indirect Covariance NMR Spectra via Unsymmetrical Processing"
Kirill A. Blinov, Nicolay I. Larin, Mikhail Kvasha, Arvin Moser, Antony J. Williams, and Gary E. Martin
Read the abstract. November 6 - 10, 2005, AAPS Annual Meeting and Exposition, Nashville, TN, USA
"Innovative Approaches to Physicochemical Prediction - the Interrelationship Between logP, pKa, logD, and Solubility Prediction"
Eduard A. Kolovanov, Karim Kassam
Read the abstract or download the presentation in MS PowerPoint (1.46 Mb ZIP file) or Adobe Acrobat format (1.06 Mb PDF file). October 28, 2005, Toronto
Listen to an Interview with Dr. Antony Williams, ACD/Labs Vice President and Chief Science Officer, for the "Drug Discovery and Development Roundtable"
This two minute recording offers listeners a high-level view on the values ACD/Labs software offers to the pharmaceutical and biotech companies. Broadly used in this highly competitive and emerging marketplace, ACD/Labs' software has helped companies to effectively utilize their internal systems and extract valuable knowledge from the ocean of information that is currently available in-house to the medicinal, synthetic, and analytical chemists. Our predictive tools help optimize leads to bring drugs to the market faster. Multiple software file formats have been brought together and supported in a uniform platform for efficient analysis, assembly, and dissemination, epitomizing the company's "Switzerland approach" of vendor neutrality to collaboration and integration. Click here to run the recording in Windows Media Audio (WMA) format.
October 18 - 20, 2005, EUM 2005, Obernai, France
"Improving ACD/PhysChem Predictions: Accuracy Extender vs User Training Databases"
David C. Adams, Ed Kolovanov
Read the abstract or download the presentation in MS PowerPoint (897 Kb ZIP file) or Adobe Acrobat format (579 Kb PDF file). October 18 - 20, 2005, EUM 2005, Obernai, France
"Role of high throughput solubility measurements and calculations in early drug discovery"
Klara Valko
Download the presentation in MS PowerPoint (678 Kb ZIP file) or Adobe Acrobat format (2.61 Mb PDF file). October 18 - 20, 2005, EUM 2005, Obernai, France
"Physicochemical Profiling for Early Drug Discovery at UCB"
Barbara Mason
Download the presentation in Adobe Acrobat format (2.52 Mb PDF file). October 18 - 20, 2005, EUM 2005, Obernai, France
"The Integration of ACD/Labs Tools with Third Party Software (Synthematix-Arthur, Scitegic-Pipeline Pilot)"
Peter Frank
Read the abstract or download the presentation in MS PowerPoint (1.39 Mb ZIP file) or Adobe Acrobat format (653 Kb PDF file). October 18 - 20, 2005, EUM 2005, Obernai, France
"Acquiring 1H-15N Heteronuclear Shift Correlation Data"
Gary Martin, Antony Williams
Download the presentation in MS PowerPoint (934 Kb ZIP file) or Adobe Acrobat format (652 Kb PDF file). October 18 - 20, 2005, EUM 2005, Obernai, France
"Completely Automated Structure Evaluation by Combining 1D and 2D NMR"
Brent Lefebvre
Read the abstract or download the presentation in MS PowerPoint (672 Kb ZIP file) or Adobe Acrobat format (461 Kb PDF file). October 18 - 20, 2005, EUM 2005, Obernai, France
"Adventures with Structure Elucidator"
Gary Martin, D. Erdman, Kirill Blinov, Arvin Moser, Tony Williams
Download the presentation in MS PowerPoint (1.63 Mb ZIP file) or Adobe Acrobat format (334 Kb PDF file). October 18 - 20, 2005, EUM 2005, Obernai, France
"Indirect Covariance NMR Spectroscopy"
Gary Martin, Kirill Blinov, Nicolay Larin, Misha Kvasha, Arvin Moser, Tony Williams, M. Zell, Kent Mills
Download the presentation in MS PowerPoint (4.01 Mb ZIP file) or Adobe Acrobat format (740 Kb PDF file). October 18 - 20, 2005, EUM 2005, Obernai, France
"ACD/Labs Solution for the Preformulation Laboratory: Applications to Accelerating Salt and Polymorph Analysis"
Michael Boruta, Michel Hachey, Karim Kassam
Read the abstract or download the presentation in MS PowerPoint (2.8 Mb ZIP file) or Adobe Acrobat format (1.37 Mb PDF file). October 18 - 20, 2005, EUM 2005, Obernai, France
"HPLC Method Development Strategies for the 21st Century"
Rudy Sneyers, Mike McBrien
Download the presentation in Adobe Acrobat format (1.66 Mb PDF file). Tetrahedron; Volume 61, Issue 42, 17 October 2005, Pages 9980-9989
"Computer-Aided Determination of Relative Stereochemistry and 3D Models of Complex Organic Molecules from 2D NMR Spectra"
Yegor D. Smurnyy, Mikhail E. Elyashberg, Kirill A. Blinov, Brent A. Lefebvre, Gary E. Martin, and Antony J. Williams
Read the abstract. October 9 - 13, 2005, FACSS 2005, Quebec City, PQ, Canada
"Applying Self-Modeling Mixture Analysis to Simplify Vibrational Interpretations"
Michel Hachey, Michael Boruta
Read the abstract or download the presentation in MS PowerPoint (1.62 Mb ZIP file) or Adobe Acrobat format (813 Kb PDF file). October 9 - 13, 2005, FACSS 2005, Quebec City, PQ, Canada
"Raman Spectral Interpretation"
Michael Boruta, Eugene Karpushkin
Read the abstract or download the poster in Adobe Acrobat format (2.8 Mb PDF file). September 25, 2005, ACD/Labs SMASH 2005 Seminar, Verona, Italy
"Improving Structure Assignment by Associating Pairwise Coupling"
Brent Lefebvre
Read the abstract or download the presentation in MS PowerPoint (1.33 Mb ZIP file) or Adobe Acrobat format (916 Kb PDF file). September 25, 2005, ACD/Labs SMASH 2005 Seminar, Verona, Italy
"More Than the Sum of the Parts: 1D and 2D Combined Auto-Assignment and Verification"
Brent Lefebvre
Read the abstract or download the presentation in MS PowerPoint (433 Kb ZIP file) or Adobe Acrobat format (329 Kb PDF file). September 25, 2005, ACD/Labs SMASH 2005 Seminar, Verona, Italy
"When Should Computer-Assisted Structure Elucidation be Considered?"
Mark O'Neil-Johnson, Shaun Tennant, Antony Williams, Ryan Sasaki
Read the abstract or download the presentation in MS PowerPoint (1.09 Mb ZIP file) or Adobe Acrobat format (742 Kb PDF file). September 25, 2005, ACD/Labs SMASH 2005 Seminar, Verona, Italy
"Unsymmetrical Covariance Processing of COSY or TOCSY and HSQC NMR Data to Obtain the Equivalent of HSQC-COSY and HSQC-TOCSY Spectra"
Kirill A. Blinov, Nicolay I. Larin, Antony J. Williams, Kent A. Mills, and Gary E. Martin
Download the poster in Adobe Acrobat format (587 Kb PDF file). September 25, 2005, ACD/Labs SMASH 2005 Seminar, Verona, Italy
"Use of Genetic Algorithms with NOESY and ROESY Data to Predict the Stereochemistry and 3D Configurations of Small Molecules"
Yegor D. Smurnyy, Mikhail E. Elyashberg, Kirill A. Blinov, Brent A. Lefebvre
Read the abstract or download the poster in Adobe Acrobat format (226 Kb PDF file). September 25, 2005, ACD/Labs SMASH 2005 Seminar, Verona, Italy
"Dereplication of the Natural Products Staurosporine and Aselacin C using NMR Software Methods"
Ryan Sasaki, Brent Lefebvre, Arvin Moser, Kirill Blinov, Mark O'Neil-Johnson
Read the abstract or download the poster in Adobe Acrobat format (1.25 Mb PDF file). September 25, 2005, ACD/Labs SMASH 2005 Seminar, Verona, Italy
"Intelligent Bucketing for Metabonomics - Part 2"
Brent Lefebvre, Ryan Sasaki, Sergey Golotvin, Andrew Nicholls
Download the poster in Adobe Acrobat format (1.22 Mb PDF file). August 8 - 11, 2005, DDT 2005, Boston, MA, USA
"Reducing the Synthetic Burdens of Lead Structure Optimization: A Novel Software-Aided Approach"
Karim Kassam, Ryan Sasaki, Michel Hachey, Fedor Gorohov, and Eduard Kolovanov
Read the abstract or download the poster in Adobe Acrobat format (867 Kb PDF file). August 8 - 11, 2005, DDT 2005, Boston, MA, USA
"Using Analytical Data Management Systems to Accelerate Salt and Polymorph Screening"
Raeann Wu, Peter Karpinski, Patrick Drumm, Karim Kassam, Michael Boruta, Michel Hachey
Read the abstract or download the poster in Adobe Acrobat format (1.36 Mb PDF file). July 23 - 27, 2005, 46th Annual Meeting of the American Society of Pharmacognosy, Oregon State University, Corvallis, Oregon, USA
"When Should Computer-Assisted Structure Elucidation be Considered?"
Mark O'Neil-Johnson, Shaun Tennant, Antony Williams, Ryan Sasaki
Read the abstract or download the presentation in MS PowerPoint (0.98 Mb ZIP file) or Adobe Acrobat format (758 Kb PDF file). "Prediction of Retention Times for Compounds on Mixed Retention Mechanism Stationary Phases"
Eduard Kolovanov, Vadim Tashlitsky, Michael McBrien, Edward H. Kravets, Yury Zelechonok
Read the abstract or download the poster in Adobe Acrobat format (1.06 Mb PDF file). June 26 - 30, 2005, HPLC 2005, Stockholm, Sweden
"Efficient Chiral Application Screening and Databasing"
Michael McBrien, Robin Martin, Peter Frank, Frank Riley
Read the abstract or download the poster in Adobe Acrobat format (206 Kb PDF file). June 5, 2005, ASMS 2005 Seminar, San Antonio, TX, USA
"Spectral Interpretation Tools within ACD/MS Manager"
David Adams, Mark Bayliss
Read the abstract or download the presentation in MS PowerPoint (2.90 Mb ZIP file) or Adobe Acrobat format (1.18 Mb PDF file). June 5, 2005, ASMS 2005 Seminar, San Antonio, TX, USA
"Heterogeneous Data Management:
Linking Related Chromatograms, Mass Spectra, and Other Data Types"
Andrew Anderson, Mark Bayliss
Read the abstract or download the presentation in MS PowerPoint (3.08 Mb ZIP file) or Adobe Acrobat format (1.68 Mb PDF file). June 5, 2005, ASMS 2005 Seminar, San Antonio, TX, USA
"Optimizing the Input Parameters for CODA and COMPARELCMS: A Technical Presentation with Illustrations for Drug Metabolism Studies"
Margaret Antler, Mark Bayliss
Read the abstract or download the presentation in MS PowerPoint (510 Kb ZIP file) or Adobe Acrobat format (336 Kb PDF file). June 5, 2005, ASMS 2005 Seminar, San Antonio, TX, USA
"Solution Platforms for an Organization - for Analytical Informatics™"
Mark Bayliss
Read the abstract. June 5, 2005, ASMS 2005 Seminar, San Antonio, TX, USA
"Automated Algorithms for Componentization of LC/MS Datasets: Current Challenges and Goals for the Future"
Mark Bayliss
Read the abstract. June 5, 2005, ASMS 2005 Seminar, San Antonio, TX, USA
"Structure-Based LC/MS Method Development for High-Throughput Analyses"
David S. Bell
Read the abstract or download the presentation in MS PowerPoint (822 Kb ZIP file) or Adobe Acrobat format (1.10 Mb PDF file). June 5, 2005, ASMS 2005 Seminar, San Antonio, TX, USA
"Automated LC/MS Purity Analysis of a Compound Screening Collection"
Robyn Rourick
Read the abstract or download the presentation in Adobe Acrobat format (1.57 Mb PDF file). June 5, 2005, ASMS 2005, San Antonio, TX, USA
"Software Tools for the Identification of Metabolites"
Margaret Antler, Vitaly Lashin, Mark Bayliss
Read the abstract or download the poster in Adobe Acrobat format (1.14 Mb PDF file). June 1 - 3, 2005 DDT Asia Pacific, Shangri-La, Singapore
"Software Tools for the Identification of Metabolites"
Margaret Antler, Vitaly Lashin, Mark Bayliss
Read the abstract or download the poster in Adobe Acrobat format (1.14 Mb PDF file). New Jersey Regional ACS, May 18th, 2005
"A Complete Solution for Structure Identification"
Brent Lefebvre
Read the abstract or download the presentation in MS PowerPoint (0.98 Mb ZIP file) or Adobe Acrobat format (648 Kb PDF file). UK User's Meeting, May 9-10th, 2005
"Improving Structure Assignment by Associating Pairwise Coupling"
Brent Lefebvre
Read the abstract or download the presentation in MS PowerPoint (1.33 Mb ZIP file) or Adobe Acrobat format (916 Kb PDF file). UK User's Meeting, May 9-10th, 2005
"Solving Real Problems with Commercial NMR Databases"
Brent Lefebvre
Read the abstract or download the presentation in MS PowerPoint (1.16 Mb ZIP file) or Adobe Acrobat format (918 Kb PDF file). UK User's Meeting, May 9-10th, 2005
"Changing Cultures at Oxford University - Implementation of ACD/Labs' NMR Software in an Academic Environment"
Barbara Odell, Tim Claridge
Read the abstract or download the presentation in Adobe Acrobat format (729 Kb PDF file). Progress in Chemometrics Research, 2005. Chapter 10: 119-135
"Software for Interactive Curve Resolution Using SIMPLISMA"
Bogomolov, Andrey; Hachey, Michel; Williams, Antony
Read the abstract or download the chapter from Nova Publishers.
April 10 - 15, 2005, ENC 2005 Seminar, Providence, RI, USA
"A Complete Solution for Structure Identification"
Ryan Sasaki
Read the abstract or download the presentation in MS PowerPoint (630 Kb ZIP file) or Adobe Acrobat format (1.01 Mb PDF file). April 10 - 15, 2005, ENC 2005 Seminar, Providence, RI, USA
"Outline of a Complete Analytical Data Management System"
Michel Hachey, Guy Desmarquets, Kevin Turnbull
Read the abstract or download the presentation in MS PowerPoint (1.9 Mb ZIP file) or Adobe Acrobat format (1.24 Mb PDF file). April 10 - 15, 2005, ENC 2005 Seminar, Providence, RI, USA
"Coupling Assignment and Improved Multiplet Analysis for 1D Spectra"
Brent Lefebvre, Sergey Golotvin
Read the abstract or download the presentation in MS PowerPoint (1.03 Mb ZIP file) or Adobe Acrobat format (670 Kb PDF file). April 10 - 15, 2005, ENC 2005 Seminar, Providence, RI, USA
"Easy as 1,2,3 - Automated Processes Bridging the Gap Between NMR Data Acquisition and Analysis"
Wei Wang
Read the abstract or download the presentation in Adobe Acrobat format (3.87 Mb PDF file). April 10 - 15, 2005, ENC 2005 Seminar, Providence, RI, USA
"Significant Improvements in 2D NMR Peak Picking and Verification"
Arvin Moser, Brent Lefebvre
Read the abstract or download the presentation in MS PowerPoint (392 Kb ZIP file) or Adobe Acrobat format (286 Kb PDF file). April 10 - 15, 2005, ENC 2005 Seminar, Providence, RI, USA
"Understanding Complex Mixtures Through Simulation, Prediction, and Elucidation"
Andre Simpson
Read the abstract or download the presentation in MS PowerPoint (2.85 Mb ZIP file) or Adobe Acrobat format (1.63 Mb PDF file). April 10 - 15, 2005, ENC 2005 Seminar, Providence, RI, USA
"Dereplication Workflows in ACD/Labs' Software"
Ryan Sasaki, Shaun Tennant
Read the abstract or download the presentation in MS PowerPoint (1.36 Mb ZIP file) or Adobe Acrobat format (1.14 Mb PDF file). April 10 - 15, 2005, ENC 2005 Seminar, Providence, RI, USA
"Solving Stereochemistry with Genetic Algorithms"
Brent Lefebvre, Kirill Blinov, Yegor Smurnyy, Mikhail Elyashburg
Read the abstract or download the presentation in MS PowerPoint (672 Kb ZIP file) or Adobe Acrobat format (249 Kb PDF file). April 10 - 15, 2005, ENC 2005 Seminar, Providence, RI, USA
"Use of Genetic Algorithms with NOESY and ROESY Data to Predict the Stereochemistry and 3D Configurations of Small Molecules"
Yegor D. Smurnyy, Mikhail E. Elyashberg, Kirill A. Blinov, Brent A. Lefebvre
Read the abstract or download the poster in Adobe Acrobat format (226 Kb PDF file). April 10 - 15, 2005, ENC 2005 Seminar, Providence, RI, USA
"Intelligent Bucketing for Metabonomics - Part 2"
Brent Lefebvre, Ryan Sasaki, Sergey Golotvin, Andrew Nicholls
Download the poster in Adobe Acrobat format (1.22 Mb PDF file). April 10 - 15, 2005, ENC 2005 Seminar, Providence, RI, USA
"Utilizing the Power of 31P NMR Prediction Software for Structural Validation and Data Storage"
Mikhail Kvasha, Dmitry Mityushev, Brent Lefebvre, Arvin Moser, Antony Williams
Download the poster in Adobe Acrobat format (383 Kb PDF file). April 10 - 15, 2005, ENC 2005 Seminar, Providence, RI, USA
"Dereplication of the Natural Products Staurosporine and Aselacin C using NMR Software Methods"
Ryan Sasaki, Brent Lefebvre, Arvin Moser, Kirill Blinov, Mark O'Neil-Johnson
Read the abstract or download the poster in Adobe Acrobat format (1.25 Mb PDF file). March 13, 2005, ACS Spring 2005 Seminar, San Diego, CA, USA
"Enterprise Level Databasing for Chromatographic Method Development"
Scott MacDonald, Michael McBrien, Michel Hachey, Margaret Antler
Read the abstract or download the poster in Adobe Acrobat format (283 Kb PDF file). March 3, 2005, NMR Discussion Group, Stevenage, UK
"A Complete Solution for Structure Identification"
Brent Lefebvre
Read the abstract or download the presentation in MS PowerPoint (743 Kb ZIP file) or Adobe Acrobat format (536 Kb PDF file). February 28 - March 4, 2005, Pittcon 2005, Orlando, FL, USA
"Streamlining Chiral Method Development with Software Tools"
Margaret Antler, Michael McBrien, Patrick Piras, Christian Roussel, Bernhard Koppenhoefer
Read the abstract or download the presentation in MS PowerPoint (277 Kb ZIP file) or Adobe Acrobat format (229 Kb PDF file). February 28 - March 4, 2005, Pittcon 2005, Orlando, FL, USA
"Development and Selection of Generic Chromatographic Methods for Prediction of Analyte Separations"
Mark Woodruff, Charlotte Blythe, Margaret Antler, Rhiannon Jones, Alexey Danilov, Mike McBrien
Read the abstract or download the presentation in MS PowerPoint (455 Kb ZIP file) or Adobe Acrobat format (367 Kb PDF file). February 28 - March 4, 2005, Pittcon 2005, Orlando, FL, USA
"Software-assisted selection of generic separation methods in the high-throughput laboratory"
Mark Woodruff, Charlotte Blythe, Margaret Antler, Rhiannon Jones, Alexey Danilov, Mike McBrien
Read the abstract or download the poster in Adobe Acrobat format (208 Kb PDF file). February 28 - March 4, 2005, Pittcon 2005, Orlando, FL, USA
"Starting Points in Chromatographic Method Development - a Structure-Based Approach"
Margaret Antler, David S. Bell, John Martin, Hugh M. Cramer, Eduard Kolovanov, Alexey Danilov, Mike McBrien
Read the abstract or download the poster in MS PowerPoint (426 Kb ZIP file) or Adobe Acrobat format (319 Kb PDF file). February 28 - March 4, 2005, Pittcon 2005, Orlando, FL, USA
"Spectrum-Structure Correlations in Infrared and
Raman Spectroscopy, a Corporate Resource"
Michael Boruta, Michel Hachey, Antony Williams
Download the poster in Adobe Acrobat format (1.07 Mb PDF file). February 28 - March 4, 2005, Pittcon 2005, Orlando, FL, USA
"Mutual automated peak matching in chromatographic method development"
Michael McBrien, Andrey Bogomolov, Vitaly Lashin, Eduard Kolovanov
Read the abstract or download the poster in Adobe Acrobat format (0.98 Mb PDF file). February 28 - March 4, 2005, Pittcon 2005, Orlando, FL, USA
"A Global Collaboration for the Sharing of Liquid Chromatographic Column Information"
Mike McBrien, Robin Martin, Patrik Petersson, Mel Euerby
Read the abstract or download the presentation in MS PowerPoint (633 Kb ZIP file) or Adobe Acrobat format (399 Kb PDF file).
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