DOI

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.

Язык оригиналаанглийский
Номер статьи162
Страницы (с-по)1-2
Число страниц2
ЖурналCrystals
Том11
Номер выпуска2
DOI
СостояниеОпубликовано - 6 фев 2021

    Предметные области Scopus

  • Физика конденсатов
  • Химическая технология (все)
  • Материаловедение (все)
  • Неорганическая химия

ID: 77246547