Bridging Crystal Engineering and Drug Discovery by Utilizing Intermolecular Interactions and Molecular Shapes in Crystals
dc.contributor.author | Spackman, Peter R. | |
dc.contributor.author | Yu, Li-Juan | |
dc.contributor.author | Morton, Craig J. | |
dc.contributor.author | Parker, Michael William | |
dc.contributor.author | Bond, Charles S. | |
dc.contributor.author | Spackman, Mark A. | |
dc.contributor.author | Jayatilaka, Dylan | |
dc.contributor.author | Thomas, Sajesh P. | |
dc.date.accessioned | 2020-09-17T00:59:38Z | |
dc.date.issued | 2019 | |
dc.date.updated | 2020-06-23T00:54:21Z | |
dc.description.abstract | 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 of molecules in their crystal structures can be used to screen them for specific binding compatibility with protein targets, as demonstrated through the high‐throughput profiling of around 138 000 small‐molecule structures in the CSD and a series of drug–protein crystal structures. Electron‐density‐based intermolecular boundary surfaces in small‐molecule crystal structures and in target‐protein pockets are utilized to identify potential ligand molecules from the CSD based on 3D shape and intermolecular interaction matching. | en_AU |
dc.description.sponsorship | This work was supported by the Australian Research Council (DP130103304) and the Danish National Research Foundation (Centre for Materials Crystallography, DNRF93). SPT acknowledges EU funding for Marie Skłodowska-Curie Individual fellowship (grant number 798633). | en_AU |
dc.format.mimetype | application/pdf | en_AU |
dc.identifier.issn | 0044-8249 | en_AU |
dc.identifier.uri | http://hdl.handle.net/1885/210576 | |
dc.language.iso | en_AU | en_AU |
dc.provenance | https://v2.sherpa.ac.uk/id/publication/1319..."The Accepted Version can be archived in a Non-Commercial Institutional Repository. 12 months embargo" from SHERPA/RoMEO site (as at 18/09/2020). This is the peer reviewed version of the following article: [Spackman, Peter R., et al. "Bridging crystal engineering and drug discovery by utilizing intermolecular interactions and molecular shapes in crystals." Angewandte Chemie International Edition 58.47 (2019): 16780-16784.], which has been published in final form at [https://dx.doi.org/10.1002/anie.201906602]. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions | |
dc.publisher | Wiley | en_AU |
dc.relation | http://purl.org/au-research/grants/arc/DP130103304 | en_AU |
dc.rights | © 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim | en_AU |
dc.source | Angewandte Chemie | en_AU |
dc.title | Bridging Crystal Engineering and Drug Discovery by Utilizing Intermolecular Interactions and Molecular Shapes in Crystals | en_AU |
dc.type | Journal article | en_AU |
dcterms.accessRights | Open Access | |
local.bibliographicCitation.issue | 47 | en_AU |
local.bibliographicCitation.lastpage | 16784 | en_AU |
local.bibliographicCitation.startpage | 16780 | en_AU |
local.contributor.affiliation | Spackman, Peter R., University of Western Australia | en_AU |
local.contributor.affiliation | Yu, Li-Juan, College of Science, ANU | en_AU |
local.contributor.affiliation | Morton, Craig J., University of Melbourne | en_AU |
local.contributor.affiliation | Parker, Michael William, St Vincent's Institute, Biota Str Biol Lab | en_AU |
local.contributor.affiliation | Bond, Charles S., University of Western Australia | en_AU |
local.contributor.affiliation | Spackman, Mark A., University of Western Australia | en_AU |
local.contributor.affiliation | Jayatilaka, Dylan, The University of Western Australia | en_AU |
local.contributor.affiliation | Thomas, Sajesh P., Aarhus University | en_AU |
local.contributor.authoremail | u1055437@anu.edu.au | en_AU |
local.contributor.authoruid | Yu, Li-Juan, u1055437 | en_AU |
local.description.notes | Imported from ARIES | en_AU |
local.identifier.absfor | 030799 - Theoretical and Computational Chemistry not elsewhere classified | en_AU |
local.identifier.absseo | 970103 - Expanding Knowledge in the Chemical Sciences | en_AU |
local.identifier.ariespublication | u3102795xPUB4549 | en_AU |
local.identifier.citationvolume | 58 | en_AU |
local.identifier.doi | 10.1002/anie.201906602 | en_AU |
local.identifier.thomsonID | WOS:000482151700001 | |
local.identifier.uidSubmittedBy | u3102795 | en_AU |
local.publisher.url | https://www.wiley.com/en-gb | en_AU |
local.type.status | Accepted Version | en_AU |
Downloads
Original bundle
1 - 1 of 1
Loading...
- Name:
- Bridging Crystal Engineering and Drug Discovery.pdf
- Size:
- 301.24 KB
- Format:
- Adobe Portable Document Format