43 research outputs found
Functional Group and Substructure Searching as a Tool in Metabolomics
BACKGROUND: A direct link between the names and structures of compounds and the functional groups contained within them is important, not only because biochemists frequently rely on literature that uses a free-text format to describe functional groups, but also because metabolic models depend upon the connections between enzymes and substrates being known and appropriately stored in databases. METHODOLOGY: We have developed a database named "Biochemical Substructure Search Catalogue" (BiSSCat), which contains 489 functional groups, >200,000 compounds and >1,000,000 different computationally constructed substructures, to allow identification of chemical compounds of biological interest. CONCLUSIONS: This database and its associated web-based search program (http://bisscat.org/) can be used to find compounds containing selected combinations of substructures and functional groups. It can be used to determine possible additional substrates for known enzymes and for putative enzymes found in genome projects. Its applications to enzyme inhibitor design are also discussed
Two-scale homogenization study of a Reynolds-rod elastohydrodynamic model
International audienc
An unconditional existence theorem for elasto hydrodynamic piezoviscous lubrication problem with Elrod Adams model of cavitation
International audienc
On the existence of solution for a nonhomogeneous Stokes-rod coupled problem
International audienc
The magnetic field diffusion equation including dynamical histeresis
International audienc