Towards simplified access to chemical structure information in the patent literature

1984 ◽  
Vol 6 (1) ◽  
pp. 44
Keyword(s):  
Chemical Structure ◽  
Structure Information ◽  
Patent Literature

Towards simplified access to chemical structure information in the patent literature

1983 ◽  
Vol 6 (1) ◽  
pp. 3-10 ◽  
Author(s):  
Stephen M. Welford ◽  
Michael F. Lynch ◽  
John M. Barnard
Keyword(s):  
Chemical Structure ◽  
Topological Representation ◽  
Description Language ◽  
Generic Structure ◽  
Structure Information ◽  
Screening Strategies ◽  
Structure Description ◽  
Patent Literature ◽  
Systematic Structure

This paper addresses the problems associated with chemical structure searching of the patent literature. The deficiencies of existing services are reviewed, and the results of continuing research aimed at overcoming these problems are presented. These take the form of a systematic structure description language (GENSAL) for generic structure input, a topological representation of generic structure (ECTR) suitable for ma chine processing, and algorithmic screening strategies for generic structure searching and retrieval.

scholarly journals Automated extraction of chemical structure information from digital raster images

2009 ◽  
Vol 3 (1) ◽  
Author(s):  
Jungkap Park ◽  
Gus R Rosania ◽  
Kerby A Shedden ◽  
Mandee Nguyen ◽  
Naesung Lyu ◽  
...  
Keyword(s):  
Chemical Structure ◽  
Automated Extraction ◽  
Structure Information ◽  
Digital Raster

scholarly journals Development of an in silico prediction system of human renal excretion and clearance from chemical structure information incorporating fraction unbound in plasma as a descriptor

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Reiko Watanabe ◽  
Rikiya Ohashi ◽  
Tsuyoshi Esaki ◽  
Hitoshi Kawashima ◽  
Yayoi Natsume-Kitatani ◽  
...  
Keyword(s):  
Renal Clearance ◽  
In Silico ◽  
Regression Models ◽  
Chemical Structure ◽  
Prediction Models ◽  
Renal Excretion ◽  
Early Stage ◽  
Classification Model ◽  
Prediction System ◽  
Structure Information

AbstractPrediction of pharmacokinetic profiles of new chemical entities is essential in drug development to minimize the risks of potential withdrawals. The excretion of unchanged compounds by the kidney constitutes a major route in drug elimination and plays an important role in pharmacokinetics. Herein, we created in silico prediction models of the fraction of drug excreted unchanged in the urine (fe) and renal clearance (CLr), with datasets of 411 and 401 compounds using freely available software; notably, all models require chemical structure information alone. The binary classification model for fe demonstrated a balanced accuracy of 0.74. The two-step prediction system for CLr was generated using a combination of the classification model to predict excretion-type compounds and regression models to predict the CLr value for each excretion type. The accuracies of the regression models increased upon adding a descriptor, which was the observed and predicted fraction unbound in plasma (fu,p); 78.6% of the samples in the higher range of renal clearance fell within 2-fold error with predicted fu,p value. Our prediction system for renal excretion is freely available to the public and can be used as a practical tool for prioritization and optimization of compound synthesis in the early stage of drug discovery.

The Chemical Structure Association Trust

2016 ◽  
Vol 38 (2) ◽  
Author(s):  
Bonnie Lawlor
Keyword(s):  
Chemical Structure ◽  
Scientific Discovery ◽  
Research Work ◽  
50Th Anniversary ◽  
The United States ◽  
Chemical Information ◽  
Structure Information ◽  
Chemical Structures ◽  
Grant Program ◽  
Structure Association

AbstractThe Chemical Structure Association Trust (CSA Trust) is an internationally-recognized, registered charity that promotes and supports the advancement of scientific discovery through the application of computer technologies in the management and analysis of chemical structure information. In support of its Charter, the Trust provides grants specifically to nurture young scientists, ages thirty-five or younger, who have demonstrated excellence in research related to the storage, retrieval, and analysis of chemical structures, reactions, and compounds. Since its inception in 1988, almost one hundred students and researchers worldwide have benefited from travel bursaries and the CSA Trust Grant Program to further their education and research work, but the organization has a rich history that predates the formalization of its charity status. Its roots were planted half a century ago in 1965, when the Chemical Notation Association (CNA) was formed in the United States. It has been an interesting journey from the CNA to the CSA Trust and I have been blessed to have been a part of it almost from the beginning, along with other members of the American Chemical Society’s Division of Chemical Information. In honor of the organization’s 50th Anniversary, I’d like to give a brief overview of its past and its present activities.

Water-swellable elastomers: synthesis, properties and applications

2018 ◽  
Vol 35 (1) ◽  
pp. 45-72 ◽  
Author(s):  
Lorenzo M. Polgar ◽  
Francesca Fallani ◽  
Juul Cuijpers ◽  
Patrizio Raffa ◽  
Antonius A. Broekhuis ◽  
...  
Keyword(s):  
Chemical Structure ◽  
Hydrophobic Materials ◽  
Academic Researchers ◽  
Synthesis Properties ◽  
Swelling Characteristics ◽  
Patent Literature ◽  
Difficult Challenge ◽  
Water Swelling ◽  
Synthetic Approaches ◽  
New Applications

Abstract Water-swellable elastomers (WSE) constitute a class of rubbery materials that have been widely studied both in academia and industry during the last 25 years. Market pull is the major driver for the exploration of these materials. The need of WSE in several sealing applications has driven the attention of many academic researchers toward the possibility to provide a rubber with water-swelling characteristics. As commercial rubbers are hydrophobic materials, making them swell in water presents an interesting and difficult challenge. This paper reviews the scientific and patent literature on the fundamental aspects of WSE: the various synthetic approaches, the properties of the corresponding polymers (not only the swelling performance but also the mechanical behavior), and some of their applications. Particular attention is paid to the chemical structure/performance relationships of WSE. Finally, the authors speculate on a great future for WSE that can be rationally designed for improved and/or new applications.

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