Chemical files

Recently, nonpeptide compounds have been developed for many peptide receptor systems. These compounds, which usually are discovered through screening of chemical files, generally do not resemble the corresponding peptide ligands chemically. Nevertheless, they act as specific and... 

P. J. McNulty and R. B. Smith, Substructure Searching of Large Chemical Files, Manufacturing Chemists Association, Washington, DC, 1977. 

Babel Chemical File Conversion Program, http //www.smog.com/chem/babel. 

Recently one of the solutions to overcome this problem has been proposed.This does concern surface modification of the pyrochlore-based oxide.s. It is known that cerium and zirconium chlorides provide vapor phase complexes with aluminum chloride at elevated temperatures.The new surface modification technique utilizes the formation of these vapor complexes to remove and modify the top surface of the pyrochlore ceria-zirconia solid solution. This method is named "chemical filing". Application of the above complexes formation has already been demonstrated for the vapor phase extraction and mutual separation of rare earths based on the so-called chemical vapor transport (CVT). ... 

Figure 3.9. Schematic illustration of the chemical filing process. (Reproduced with permission from ref. 150 Copyright 2000 Elsevier Science S.A.)...

Figure 3.9 shows a schemalic representation of the chemical filing process. The first step of the process involves the chlorination of the surface of the pyrochlore-based ceria-zirconia sample. The extent of the chlorination can be controlled by the concentration of the chlorine gas and/or chlorination time and the cerium and zirconium chlorides partially formed on the surface are vaporized and transported by the formation of gaseous complexes with aluminum chloride. This chemical filing process is carried out at 1273 K to stabilize the surface modification effects at high temperatures. A similar effect can also be achieved by chlorination with ammonium chloride followed by dominant vaporization of formed zirconium chloride. ... 

The chemical filing technique is very effective in modifying the redox property in the low temperature regions. The reduction temperatures of the chemically filed samples become lower than those of the non-filed ones without decreasing in the amount of the released oxygen. The redox activities of the chemically filed samples arc maintained even after several reduction and reoxidation aging at 1273 K. The reasons for these better redox activities have been attributed to the formation of trace amounts of Ce02 ultrafine particles with the evolution of zirconium and subsequent stabilization of the metastable k and phases. ... 

Attias, R. and Petitjean, M. (1993). Statistical Analysis of Atom Topological Neighborhoods and Multivariate Representations of a Large Chemical File. J.Chem.Inf.Comput.Sci., 33,649-656. 

Primary screening of chemical files and natural product extracts can be performed with single or multiple compounds/well. The decision to perform the primary screen as a single or multiple point assay will depend on a number of considerations such as the number of compounds to be screened and the consequences of... 

SMARTS, a language created for matching substructures of chemical files created by Daylight Chemical Information Systems, Inc. alongside the SMILES format. 

After intensive research and development work, Asahi Chemical filed the basic patents of fluorinated carboxylic acid membrane and carboxylic and sulfonic acid membrane and the related electrolysis processes in 1974 (1 - 8). 

ICO Mutual Chemical files from ICO v. Honeywell, National Library of Medicine. 

Each row in the coordtest table represents a molecule. The smiles column is a string of atom symbols and bonds and the coord column is an array of atom coordinates. How is it possible to keep the ordering of atoms in the smiles string in sync with the ordering of atom coordinates in the coord array When the coordinates are initially entered from the external source, they are likely to be in a common chemical file format. The program that converts from that file format to SMILES would have to output the atom coordinates in the same order as the atoms in the SMILES. 

Lynch MF. Screening large chemical files. In Ash JE, Hyde E, eds. Chemical Information Systems. Chichester Ellis Horwood, 1974 177-194. 

Por each substance, a background document is available. To aid users in accessing and understanding the data in the IRIS chemical files, a number of supportive documentations and information is provided (http // www.epa.gov/iris/intro.htm). 

Lynch, M.F. Screening Large Chemical Files . In Chemical Information Systems Ash, J.E. Hyde, E., Eds Ellis Horwood Chichester, 1974, 177-94. 

XYZ is a chemical file format that describes the geometry of the molecule [56], This format is utilized in importing and exporting coordinates for chemical stme-tures computationally. The imits itsed in XYZ format ate ustrally angstroms. ... 

M. F. Lynch, in Chemical Information Systems, J. E. Ash and E. Hyde, Eds., Ellis Horwood, Chichester, England, 1975. Screening Large Chemical Files. 

Proposal for Risk Reduction Measures Related to Restrictions on 1,4 Dichlorobenzene. Final Report Prepared for European Commission Directorate-General Enterprise and Industry. Available at http / /ec.europa.eu/enterprise/sectors/chemicals/ files/docs studies/final-report-l-4-dichlorobenzene en.pdf (accessed August 19, 2014).]... 

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