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Development of an Integrated Informatics Toolbox: HT Kinetic and Virtual Screening

[ Vol. 10 , Issue. 2 ]

Author(s):

David Farrusseng, Frederic Clerc, Claude Mirodatos, Nabeel Azam, Francois Gilardoni, Joris W. Thybaut, Periyasamy Balasubramaniam and Guy B. Marin   Pages 85 - 97 ( 13 )

Abstract:


We discuss thoroughly aspects and issues for the development of a bespoke, but generic, electronic infrastructure designed to cope with the dynamic in high-throughput experimentation and knowledge management, is applicable to large or contract research organizations. We present the first generation of an informatics platform developed for TOPCOMBI, a research project funded by the European Commission for Nanotechnology and Nanoscience. It is composed by an infrastructure and a collection of modules dealing with laboratory analytics, robotics, data handling and analytics, optimization, in-database processing and visualization, which are developed collegially by the partners of the Consortium. This best-of-breed informatics system enables the capture and the re-usage of processes and methodologies, i.e. process and data flows, using the workflow paradigm. Complex workflows designed by power users can be eventually used by either other domain experts or by novices through a web portal. Workflows can also be run interactively to allow visual analytics for instance, or automatically. We present two case studies dealing with the kinetic study of glycerol catalytic oxidation using parallel equipments, and a novel, fully integrated QSAR applied in heterogeneous catalysis, respectively.

Keywords:

Catalysis, chemoinformatics, combinatorial chemistry, high throughput screening, in-silico screening, kinetic modeling, material library design, virtual screening

Affiliation:

IRCELYON, Institut de recherches sur la catalyse et l'environnement de Lyon, 2 avenue Albert Einstein,Villeurbanne, F-69626 Cedex, CNRS, UMR5256, France.



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