Cambridge Structural Database analysis of molecular complementarity in cocrystals

Fábián, László (2009) Cambridge Structural Database analysis of molecular complementarity in cocrystals. Crystal Growth & Design, 9 (3). pp. 1436-1443.

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A set of complete, reliable cocrystal structures was extracted from the Cambridge Structural Database, and molecular descriptors, usually used in quantitative structure-activity relationship studies, were calculated for each molecule. The resulting database describes pairs of molecules that form cocrystals with each other in terms of their calculated molecular properties. Statistical analysis of the data was performed to identify properties that tend to be similar or complementary for such pairs of molecules. The strongest descriptor correlations found relate to the shape and polarity of cocrystal formers. Hydrogen bond donor and acceptor counts of cocrystal formers, on the other hand, show no obvious statistical relationship.

Item Type: Article
Faculty \ School: Faculty of Science > School of Pharmacy
UEA Research Groups: Faculty of Science > Research Groups > Pharmaceutical Materials and Soft Matter
Faculty of Science > Research Groups > Drug Delivery and Pharmaceutical Materials (former - to 2017)
Depositing User: Rachel Smith
Date Deposited: 15 Mar 2011 15:24
Last Modified: 05 Jan 2023 14:30
DOI: 10.1021/cg800861m

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