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RAPID CONVERSION OF MOLECULAR GRAPHS TO 3-DIMENSIONAL REPRESENTATION USING THE MOLGEO PROGRAMстатья
Информация о цитировании статьи получена из
Scopus,
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: GORDEEVA E.V., KATRITZKY A.R., SHCHERBUKHIN V.V., ZEFIROV N.S.
- Журнал: Journal of chemical information and computer sciences
- Том: 33
- Номер: 1
- Год издания: 1993
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 102
- Последняя страница: 111
- DOI: 10.1021/ci00011a015
- Аннотация: The MOLGEO program has been developed for the efficient conversion of molecular graphs into possible 3D molecular models. It rapidly generates acceptable 3D Cartesian coordinates from (i) the molecular connectivity and (ii) a table of bond lengths and angles which is user modifiable. Stereochemistry designated in the input structure is preserved throughout the optimization. The program accepts input files and provides output files in various formats as desired, including MOPAC, AMPAC, SMD, MMX, and MDL MolFiles. Our new depth-first search method for the rapid construction of a 3D model is described and compared with Crippen's embedding algorithm. Results of geometry calculation for various sets of structures are presented and discussed Possible useful applications of the MOLGEO program for QSAR research are described.
- Добавил в систему: Зефиров Николай Серафимович