KFU. Card publication. On-line reaction database cartridge with built-in condensed graph of reaction-based search engine

KAZAN
FEDERAL UNIVERSITY

- RUS
- 中文
- ES

ON-LINE REACTION DATABASE CARTRIDGE WITH BUILT-IN CONDENSED GRAPH OF REACTION-BASED SEARCH ENGINE

Form of presentation

Conference proceedings in Russian journals and collections

Year of publication

2018

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Authors, employees of KFU

Varnek Aleksandr , author

Madzhidov Timur Ismailovich, author

Nugmanov Ramil Irekovich, author

Fatykhova Adeliya Albertovna, author

Bibliographic description in the original language

Fatykhova A. On-line reaction database cartridge with built-in condensed graph of reaction-based search engine / A. Fatykhova, R. Nugmanov, T. Madzhidov, A. Varnek // Third International School-Seminar «From Empirical to Predictive Chemistry« (April 5–7, 2018, Kazan, Russia): book of abstracts / ed.: T.I. Madzhidov, V.A. Afonina; I.S. Antipin. Kazan: Kazan University Press, 2018. – 96 p.

Annotation

Third International School-Seminar "From Empirical to Predictive Chemistry" (April 5?7, 2018, Kazan, Russia): book of abstracts

Keywords

�� , �� , ��, �� , �� , database cartridge, condensed graph of reaction, fingerprint, molecule similarity, substructure search

The name of the journal

Third International School-Seminar "From Empirical to Predictive Chemistry" (April 5?7, 2018, Kazan, Russia): book of abstracts

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=183823&p_lang=2

Resource files

File name	Size (MB)	Format
ONLINE_REACTION_DATABASE_CARTRIDGE.pdf	0,34	pdf	show / download

Full metadata record

Field DC	Value	Language
dc.contributor.author	Varnek Aleksandr	ru_RU
dc.contributor.author	Madzhidov Timur Ismailovich	ru_RU
dc.contributor.author	Nugmanov Ramil Irekovich	ru_RU
dc.contributor.author	Fatykhova Adeliya Albertovna	ru_RU
dc.date.accessioned	2018-01-01T00:00:00Z	ru_RU
dc.date.available	2018-01-01T00:00:00Z	ru_RU
dc.date.issued	2018	ru_RU
dc.identifier.citation	Fatykhova A. On-line reaction database cartridge with built-in condensed graph of reaction-based search engine / A. Fatykhova, R. Nugmanov, T. Madzhidov, A. Varnek // Third International School-Seminar «From Empirical to Predictive Chemistry« (April 5–7, 2018, Kazan, Russia): book of abstracts / ed.: T.I. Madzhidov, V.A. Afonina; I.S. Antipin. Kazan: Kazan University Press, 2018. – 96 p.	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=183823&p_lang=2	ru_RU
dc.description.abstract	Third International School-Seminar "From Empirical to Predictive Chemistry" (April 5?7, 2018, Kazan, Russia): book of abstracts	ru_RU
dc.description.abstract	To store reactions, we use the representation of reactions as a combination of molecules with a molecule-to-reaction mapping(AAM). Storing links to individual molecules instead of storing each molecule for each reaction saves a huge amount of memory. This approach allows to modify the structure of the molecule only once, without having to rewrite each record in different reactions. It also greatly simplifies the re-standardization. Also, now the most popular among organic chemists ?reaction-by-molecule? search does not require scanning all reactions or applying complex indices to speed up the search. To simplify the structure of the data, the properties of molecules and reactions are stored in separate table in the ?JSON? format, which can be indexed if necessary.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	��	ru_RU
dc.subject	��	ru_RU
dc.subject	��	ru_RU
dc.subject	��	ru_RU
dc.subject	��	ru_RU
dc.subject	database cartridge	ru_RU
dc.subject	condensed graph of reaction	ru_RU
dc.subject	fingerprint	ru_RU
dc.subject	molecule similarity	ru_RU
dc.subject	substructure search	ru_RU
dc.title	On-line reaction database cartridge with built-in condensed graph of reaction-based search engine	ru_RU
dc.type	Conference proceedings in Russian journals and collections	ru_RU