Articles & Third-Party References on Software and Solutions from ACD/Labs
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Articles & Third-Party References on ACD/Labs Software and Solutions

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

NMR-Based Computer-Assisted Structure Elucidation (CASE) of Small Organic Molecules in Solution: Recent Advances
Sep 12, 2019
M. Elyashberg, D. Argyropoulos
CASE (computer‐assisted structure elucidation) first appeared in the late 1960s but really gained traction in the 1990s as more information‐rich 2D NMR experiments were developed. In this article, we discuss the strategies of CASE for small organic molecules in solution. Cognitive grounds and the principal CASE flow‐diagram, as well as the main obstacles impeding structure elucidation (presence of 'nonstandard' correlations and ambiguity of 2D NMR data, deficit of hydrogen, etc.) are discussed and methods to overcome these challenges are suggested. The methods are illustrated by examples of solving challenging problems. It has been shown that CASE can be used to avoid pitfalls during structure elucidation and to determine the most efficient combinations of 2D NMR experiments. Methodology of DFT‐based NMR spectrum prediction in synergistic combination with CASE is explained. The last advances in 3D structure elucidation and stereochemistry determination using RDCs and RCSAs are considered. In conclusions, perspectives of CASE development are discussed.
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Overcoming the Data Analysis Bottleneck in High-throughput Chemistry
Sep 02, 2019
R. Mackenzie (Technology Networks)
Technology Networks spoke with ACD/Labs' Andrew Anderson about how the field of biochemical research is being changed by automation and how our new product, Katalyst D2D, hopes to speed up pharmaceutical development.
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ACD/Labs: Empowering Data-driven Decisions
Jun 26, 2019
ACD/Labs
This guide to informatics and data integrity published by the European Pharmaceutical Review highlights ACD/Labs software solutions including our Spectrus and Percepta platforms, and new solutions Luminata and Katalysts D2D.
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Prediction of Human Lethality of Psychoactive Drugs From Rodent LD50 Values
Jun 01, 2019
J. Dearden (Liverpool John Moores University)
ACD/I-Lab was used to calculate mouse and rat LD50 values with impressive accuracy in this paper published in IJQSPR.
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Laboratory Informatics Guide 2019 in Scientific Computing World
Jan 30, 2019
Robert Roe
Scientific Computing World
Andrew Anderson speaks with Robert Roe for two featured articles in the Laboratory Informative Guide 2019.
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