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Binary Substructure Descriptors for Organic Compounds

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Polje Vrijednost
 
Naslov Binary Substructure Descriptors for Organic Compounds
Deskriptori binarnih podstruktura organskih molekula
 
Autor Varmuza, Kurt
Demuth, Wilhelm
Karlovits, Manfred
Scsibrany, Heinz
 
Tema chemical structure similarity; Tanimoto index; software SubMat
 
Opis Organic chemical structures are represented by binary vectors that contain information about presence or absence of 1365 substructures. The guiding ideas for selecting this set of substructures
are described and examples are given. Software SubMat has been developed for a fast and flexible computation of binary substructure descriptors from molecular structures. Examples from structure similarity searches demonstrate the performance of representing organic chemical structures by the described set of substructures.
Strukture organskih molekula prikazane su binarnim vektorima koji sadrže informacije o prisustnosti ili odsutnosti 1365 podstruktura. Razmotrene su ideje koje su dovele do izbora baš toga skupa podstruktura i navedeno nekoliko je primjera. Razvijen je program SubMat za brzo i fleksibilno računanje deskriptora binarnih
podstruktura iz molekularnih struktura. Demonstrirana je uporaba opisanoga skupa podstruktura u prikazivanju struktura organskih molekula na primjerima pronalaženja strukturno sličnih molekula.
 
Izdavač Croatian Chemical Society
 
Datum 2005-06-15
 
Vrsta resursa text
 
Format (na primjer PDF) pdf
 
Identifikator http://hrcak.srce.hr/4
http://hrcak.srce.hr/file/4
 
Izvor Croatica Chemica Acta (cca@chem.pmf.hr); Vol.78 No.2; ISSN 0011-1643 (Print); ISSN 1334-417X (Online)
 
Jezik en
 
Prava Parts of the contents of Croat. Chem. Acta (e. g. figures or tables) may be reproduced without prior permission, provided reference is made to their source.