Bridging Crystal Engineering and Drug Discovery by Utilizing Intermolecular Interactions and Molecular Shapes in Crystals.
crystal engineering
drug discovery
molecular recognition
noncovalent interactions
virtual screening
Journal
Angewandte Chemie (International ed. in English)
ISSN: 1521-3773
Titre abrégé: Angew Chem Int Ed Engl
Pays: Germany
ID NLM: 0370543
Informations de publication
Date de publication:
18 11 2019
18 11 2019
Historique:
received:
27
05
2019
pubmed:
7
8
2019
medline:
22
9
2020
entrez:
7
8
2019
Statut:
ppublish
Résumé
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.
Identifiants
pubmed: 31385643
doi: 10.1002/anie.201906602
doi:
Substances chimiques
Ligands
0
Proteins
0
Small Molecule Libraries
0
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
16780-16784Subventions
Organisme : H2020 Marie Skłodowska-Curie Actions
ID : 798633
Pays : International
Organisme : Australian Research Council
ID : DP130103304
Pays : International
Organisme : Danish National Research Foundation
ID : DNRF93
Pays : International
Informations de copyright
© 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
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