A New Graph Descriptor for Molecules Containing Cycles. Application as Screening Criterion for Searching Molecular Structures within Large Databases of Organic Compounds

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Abstract

The search of molecular structures inside a large database of chemical compounds is a critical step for many computer programs used in several domains of chemistry. During the last years, the size of many chemical databases has dramatically increased, hence in the meantime, search engines needed to be more and more powerful. The speed and the efficiency of screening processes of the chemical compounds are thus essential. Looking forward for algorithms dedicated to structure and substructure search, we have developed a new graph descriptor for structures containing cycles in order to find efficient indexation and classification criteria of molecular structures. This graph descriptor can be used as a screening criteria for structure and substructure search in large databases of organic compounds.
Original languageEnglish
Pages (from-to)1437-1445
Number of pages9
JournalJournal of Chemical Information and Computer Sciences
Volume41
Issue number6
DOIs
Publication statusPublished - 1 Jan 2001

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Organic compounds
Molecular structure
Screening
Chemical compounds
Molecules
Search engines
Computer program listings

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title = "A New Graph Descriptor for Molecules Containing Cycles. Application as Screening Criterion for Searching Molecular Structures within Large Databases of Organic Compounds",
abstract = "The search of molecular structures inside a large database of chemical compounds is a critical step for many computer programs used in several domains of chemistry. During the last years, the size of many chemical databases has dramatically increased, hence in the meantime, search engines needed to be more and more powerful. The speed and the efficiency of screening processes of the chemical compounds are thus essential. Looking forward for algorithms dedicated to structure and substructure search, we have developed a new graph descriptor for structures containing cycles in order to find efficient indexation and classification criteria of molecular structures. This graph descriptor can be used as a screening criteria for structure and substructure search in large databases of organic compounds.",
author = "L. Dury and T. Latour and Laurence Leherte and Fr{\'e}d{\'e}ric Barberis and D.P. Vercauteren",
note = "Copyright 2011 Elsevier B.V., All rights reserved.",
year = "2001",
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AU - Dury, L.

AU - Latour, T.

AU - Leherte, Laurence

AU - Barberis, Frédéric

AU - Vercauteren, D.P.

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