Book Review: Molecular Design: Chemical Structure Generation from the Properties of Pure Organic Compounds.(Studies in Physical and Theoretical Chemistry Series, No. 75). By A. L. Horvath

1993 ◽  
Vol 32 (3) ◽  
pp. 450-451
Author(s):  
Dennis H. Rouvray
Keyword(s):  
Organic Compounds ◽  
Chemical Structure ◽  
Molecular Design ◽  
Theoretical Chemistry ◽  
Structure Generation

scholarly journals BRADSHAW: a system for automated molecular design

2019 ◽  
Vol 34 (7) ◽  
pp. 747-765 ◽  
Author(s):  
Darren V. S. Green ◽  
Stephen Pickett ◽  
Chris Luscombe ◽  
Stefan Senger ◽  
David Marcus ◽  
...  
Keyword(s):  
Experimental Design ◽  
Chemical Structure ◽  
Large Scale ◽  
Best Practice ◽  
Molecular Design ◽  
Machine Learning Algorithms ◽  
Structure Generation ◽  
Critical Requirement ◽  
New Algorithms ◽  
Modern Machine

Abstract This paper introduces BRADSHAW (Biological Response Analysis and Design System using an Heterogenous, Automated Workflow), a system for automated molecular design which integrates methods for chemical structure generation, experimental design, active learning and cheminformatics tools. The simple user interface is designed to facilitate access to large scale automated design whilst minimising software development required to introduce new algorithms, a critical requirement in what is a very fast moving field. The system embodies a philosophy of automation, best practice, experimental design and the use of both traditional cheminformatics and modern machine learning algorithms.

scholarly journals Automated chemical structure analysis of organic compounds

1973 ◽  
Vol 22 (1) ◽  
pp. 25-35 ◽  
Author(s):  
Shin-ichi SASAKI ◽  
Yoshihiro KUDO ◽  
Shukichi OCHIAI ◽  
Ichiro FUJIOKA
Keyword(s):  
Organic Compounds ◽  
Structure Analysis ◽  
Chemical Structure

Destruction of Pollutants and Microorganisms in Water by UV Light and Hydrogen Peroxide

1992 ◽  
Vol 27 (1) ◽  
pp. 57-68 ◽  
Author(s):  
D.W. Sundstrom ◽  
B.A. Weir ◽  
T. A. Barber ◽  
H. E. Klei
Keyword(s):  
Hydrogen Peroxide ◽  
Organic Compounds ◽  
Chemical Structure ◽  
Uv Light ◽  
Liquid Films ◽  
Strong Interactions ◽  
Order Kinetic ◽  
E Coli ◽  
Order Kinetic Model ◽  
Catalyzed Oxidation

Abstract This project investigated the destruction of organic compounds and microorganisms in water by ultraviolet catalyzed oxidation using hydrogen peroxide as the oxidizing agent. The combination of UV light and hydrogen peroxide was effective in decomposing all of the organic compounds studied. The rates of destruction increased with increasing peroxide concentration and UV light intensity, and were highly dependent on chemical structure. The destruction of mixtures of organic compounds showed strong interactions between reacting components. The inactivation of E. coli and B. subtilis spores by UV light and/or hydrogen peroxide was studied in flat plate reactors. By using thin liquid films, the combination of UV light and peroxide greatly increased the rates of inactivation of both microorganisms. The results were correlated by a mixed second order kinetic model.

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