AI Article Synopsis
- A new subset of the Cambridge Structural Database (CSD) was created to include all published small-molecule crystal structures that feature approved drug molecules, resulting in 8,632 crystal structures for 785 unique drugs.
- The researchers developed a workflow using InChI matching and a CSD Python API to link these structures to the Drugbank database.
- This initiative aims to enhance cheminformatics and statistical modeling in pharmaceuticals and includes collaboration with AstraZeneca and Pfizer for comparative analyses of their internal databases.
Article 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.
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| http://dx.doi.org/10.1016/j.xphs.2018.12.011 | DOI Listing |
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