The CSD Drug Subset: The Changing Chemistry and Crystallography of Small Molecule Pharmaceuticals.
chemometrics
crystal structure(s)
database(s)
drug design
drug-like property(s)
Journal
Journal of pharmaceutical sciences
ISSN: 1520-6017
Titre abrégé: J Pharm Sci
Pays: United States
ID NLM: 2985195R
Informations de publication
Date de publication:
05 2019
05 2019
Historique:
received:
07
11
2018
accepted:
13
12
2018
pubmed:
8
1
2019
medline:
25
6
2020
entrez:
8
1
2019
Statut:
ppublish
Résumé
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.
Identifiants
pubmed: 30615878
pii: S0022-3549(18)30810-4
doi: 10.1016/j.xphs.2018.12.011
pii:
doi:
Substances chimiques
Pharmaceutical Preparations
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
1655-1662Informations de copyright
Copyright © 2019 The Authors. Published by Elsevier Inc. All rights reserved.