IsoStar Program Suite for Studies of Noncovalent Interactions in Crystals of Chemical Compounds

Alexander S Novikov

doi:10.3390/cryst11020162

Alexander S Novikov

Open Access

https://doi.org/10.3390/cryst11020162

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Journal: Crystals	Publication Date: Feb 6, 2021
Citations: 4	License type: CC BY 4.0

Affiliation: ITMO University, St Petersburg University

Abstract

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.

Highlights

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The Crystallographic Data Centre (CCDC) is a crystallographic organization focused on small molecule crystal structures, whereas Protein Data Bank (PDB) is a database for the three-dimensional structural data of large biological molecules, such as proteins and nucleic acids
Each scatterplot constructed based on the CCDC or PDB search for weak contacts between a pair of functional groups X and Y and demonstrates the experimentally observed distribution of X around Y

Summary

Introduction

Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affiliations. There are two most extensive online databases on the structure of chemical compounds: Cambridge Crystallographic Data Centre (CCDC, https://www.ccdc.cam.ac.uk) and Protein Data Bank (PDB, http://www.wwpdb.org).

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Conclusion