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Bridging Crystal Engineering and Drug Discovery by Utilizing Intermolecular Interactions and Molecular Shapes in Crystals

Spackman, Peter R.; Yu, Li-Juan; Morton, Craig J.; Parker, Michael William; Bond, Charles S.; Spackman, Mark A.; Jayatilaka, Dylan; Thomas, Sajesh P.


Most structure‐based drug discovery methods utilize crystal structures of receptor proteins. Crystal engineering, on the other hand, utilizes the wealth of chemical information inherent in small‐molecule crystal structures in the Cambridge Structural Database (CSD). We show that the interaction surfaces and shapes of molecules in experimentally determined small‐molecule crystal structures can serve as effective tools in drug discovery. Our description of the shape and interaction propensities...[Show more]

CollectionsANU Research Publications
Date published: 2019
Type: Journal article
Source: Angewandte Chemie
DOI: 10.1002/anie.201906602
Access Rights: Open Access


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