Isostar program suite for studies of noncovalent interactions in crystals of chemical compounds

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Isostar program suite for studies of noncovalent interactions in crystals of chemical compounds. / Novikov, Alexander S.

в: Crystals, Том 11, № 2, 162, 06.02.2021, стр. 1-2.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{15817c0881784488b198c07dda2ba3cb,

title = "Isostar program suite for studies of noncovalent interactions in crystals of chemical compounds",

abstract = "Both Cambridge Crystallographic Data Centre (CCDC) and Protein Data Bank (PDB) provide unique opportunities for finding information about the structures of chemical and bio-chemical compounds in the solid state. The IsoStar—a knowledge-based library of intermolecular interactions—is a very powerful tool for automatic analysis of a large amount of data from these databases. The IsoStar program suite could help chemists in understanding of probability of occurrence (frequencies) and spatial characteristics (directionalities) of noncovalent contacts (including hydrogen, halogen, and chalcogen bonds, as well as interactions involving π-systems) between pairs of chemical functional groups; this web application may also be useful for crystal engineers, crystallographers, medicinal chemists, and researchers in fields of computational chemistry and molecular modeling.",

keywords = "Cambridge Structural Database, IsoStar, Noncovalent interactions, Protein Data Bank, noncovalent interactions",

author = "Novikov, {Alexander S.}",

year = "2021",

month = feb,

day = "6",

doi = "10.3390/cryst11020162",

language = "English",

volume = "11",

pages = "1--2",

journal = "Liquid Crystals Today",

issn = "1358-314X",

publisher = "MDPI AG",

number = "2",

}

RIS

TY - JOUR

T1 - Isostar program suite for studies of noncovalent interactions in crystals of chemical compounds

AU - Novikov, Alexander S.

PY - 2021/2/6

Y1 - 2021/2/6

N2 - Both Cambridge Crystallographic Data Centre (CCDC) and Protein Data Bank (PDB) provide unique opportunities for finding information about the structures of chemical and bio-chemical compounds in the solid state. The IsoStar—a knowledge-based library of intermolecular interactions—is a very powerful tool for automatic analysis of a large amount of data from these databases. The IsoStar program suite could help chemists in understanding of probability of occurrence (frequencies) and spatial characteristics (directionalities) of noncovalent contacts (including hydrogen, halogen, and chalcogen bonds, as well as interactions involving π-systems) between pairs of chemical functional groups; this web application may also be useful for crystal engineers, crystallographers, medicinal chemists, and researchers in fields of computational chemistry and molecular modeling.

AB - Both Cambridge Crystallographic Data Centre (CCDC) and Protein Data Bank (PDB) provide unique opportunities for finding information about the structures of chemical and bio-chemical compounds in the solid state. The IsoStar—a knowledge-based library of intermolecular interactions—is a very powerful tool for automatic analysis of a large amount of data from these databases. The IsoStar program suite could help chemists in understanding of probability of occurrence (frequencies) and spatial characteristics (directionalities) of noncovalent contacts (including hydrogen, halogen, and chalcogen bonds, as well as interactions involving π-systems) between pairs of chemical functional groups; this web application may also be useful for crystal engineers, crystallographers, medicinal chemists, and researchers in fields of computational chemistry and molecular modeling.

KW - Cambridge Structural Database

KW - IsoStar

KW - Noncovalent interactions

KW - Protein Data Bank

KW - noncovalent interactions

UR - http://www.scopus.com/inward/record.url?scp=85100956345&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/349c6d4a-4817-3b0e-a7a3-cb1ed4c62d35/

U2 - 10.3390/cryst11020162

DO - 10.3390/cryst11020162

M3 - Article

AN - SCOPUS:85100956345

VL - 11

SP - 1

EP - 2

JO - Liquid Crystals Today

JF - Liquid Crystals Today

SN - 1358-314X

IS - 2

M1 - 162

ER -

ID: 77246547