The CSD Drug Subset: The Changing Chemistry and Crystallography of Small Molecule Pharmaceuticals. Bryant, M. J., Black, S. N., Blade, H., Docherty, R., Maloney, A. G. P., & Taylor, S. C. Journal of pharmaceutical sciences, 108(5):1655–1662, May, 2019. Place: United Statesdoi abstract bibtex We report the generation and statistical analysis of the CSD drug subset: a subset of the Cambridge Structural Database (CSD) consisting of every published small-molecule crystal structure containing an approved drug molecule. By making use of InChI matching, a CSD Python API workflow to link CSD entries to the online database Drugbank.ca has been produced. This has resulted in a subset of 8632 crystal structures, representing all published solid forms of 785 unique drug molecules. We hope that this new resource will lead to improvements in targeted cheminformatics and statistical model building in a pharmaceutical setting. In addition to this, as part of the Advanced Digital Design of Pharmaceutical Therapeutics collaboration between academia and industry, we have been given the unique opportunity to run comparative analysis on the internal crystal structure databases of AstraZeneca and Pfizer, alongside comparison to the CSD as a whole.
@article{bryant_csd_2019,
title = {The {CSD} {Drug} {Subset}: {The} {Changing} {Chemistry} and {Crystallography} of {Small} {Molecule} {Pharmaceuticals}.},
volume = {108},
copyright = {Copyright © 2019 The Authors. Published by Elsevier Inc. All rights reserved.},
issn = {1520-6017 0022-3549},
doi = {10.1016/j.xphs.2018.12.011},
abstract = {We report the generation and statistical analysis of the CSD drug subset: a subset of the Cambridge Structural Database (CSD) consisting of every published small-molecule crystal structure containing an approved drug molecule. By making use of InChI matching, a CSD Python API workflow to link CSD entries to the online database Drugbank.ca has been produced. This has resulted in a subset of 8632 crystal structures, representing all published solid forms of 785 unique drug molecules. We hope that this new resource will lead to improvements in targeted cheminformatics and statistical model building in a pharmaceutical setting. In addition to this, as part of the Advanced Digital Design of Pharmaceutical Therapeutics collaboration between academia and industry, we have been given the unique opportunity to run comparative analysis on the internal crystal structure databases of AstraZeneca and Pfizer, alongside comparison to the CSD as a whole.},
language = {eng},
number = {5},
journal = {Journal of pharmaceutical sciences},
author = {Bryant, Mathew J. and Black, Simon N. and Blade, Helen and Docherty, Robert and Maloney, Andrew G. P. and Taylor, Stefan C.},
month = may,
year = {2019},
pmid = {30615878},
note = {Place: United States},
keywords = {Crystallography, X-Ray/methods, Drug Research},
pages = {1655--1662},
}
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