IsoStar Program Suite for Studies of Noncovalent Interactions in Crystals of Chemical Compounds
Both Cambridge Crystallographic Data Centre (CCDC) and Protein Data Bank (PDB) provide unique opportunities for finding information about the structures of chemical and biochemical compounds in the solid state. The IsoStar—a knowledge-based library of intermolecular interactions—is a very powerful t...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-02-01
|
| Series: | Crystals |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4352/11/2/162 |
| _version_ | 1797413809651974144 |
|---|---|
| author | Alexander S. Novikov |
| author_facet | Alexander S. Novikov |
| author_sort | Alexander S. Novikov |
| collection | DOAJ |
| description | Both Cambridge Crystallographic Data Centre (CCDC) and Protein Data Bank (PDB) provide unique opportunities for finding information about the structures of chemical and biochemical 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. |
| first_indexed | 2024-03-09T05:24:13Z |
| format | Article |
| id | doaj.art-53a694e7bdba4ce58ee7b7a7d2d477da |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-09T05:24:13Z |
| publishDate | 2021-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-53a694e7bdba4ce58ee7b7a7d2d477da2023-12-03T12:38:24ZengMDPI AGCrystals2073-43522021-02-0111216210.3390/cryst11020162IsoStar Program Suite for Studies of Noncovalent Interactions in Crystals of Chemical CompoundsAlexander S. Novikov0Institute of Chemistry, Saint Petersburg State University, Universitetskaya Nab., 7/9, 199034 Saint Petersburg, RussiaBoth Cambridge Crystallographic Data Centre (CCDC) and Protein Data Bank (PDB) provide unique opportunities for finding information about the structures of chemical and biochemical 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.https://www.mdpi.com/2073-4352/11/2/162IsoStarCambridge Structural DatabaseProtein Data Banknoncovalent interactions |
| spellingShingle | Alexander S. Novikov IsoStar Program Suite for Studies of Noncovalent Interactions in Crystals of Chemical Compounds Crystals IsoStar Cambridge Structural Database Protein Data Bank noncovalent interactions |
| title | IsoStar Program Suite for Studies of Noncovalent Interactions in Crystals of Chemical Compounds |
| title_full | IsoStar Program Suite for Studies of Noncovalent Interactions in Crystals of Chemical Compounds |
| title_fullStr | IsoStar Program Suite for Studies of Noncovalent Interactions in Crystals of Chemical Compounds |
| title_full_unstemmed | IsoStar Program Suite for Studies of Noncovalent Interactions in Crystals of Chemical Compounds |
| title_short | IsoStar Program Suite for Studies of Noncovalent Interactions in Crystals of Chemical Compounds |
| title_sort | isostar program suite for studies of noncovalent interactions in crystals of chemical compounds |
| topic | IsoStar Cambridge Structural Database Protein Data Bank noncovalent interactions |
| url | https://www.mdpi.com/2073-4352/11/2/162 |
| work_keys_str_mv | AT alexandersnovikov isostarprogramsuiteforstudiesofnoncovalentinteractionsincrystalsofchemicalcompounds |