The Pfizer Crystal Structure Database: An essential tool for structure‐based design at Pfizer

Pfizer's Crystal Structure Database (CSDB) is a key enabling technology that allows scientists on structure‐based projects rapid access to Pfizer's vast library of in‐house crystal structures, as well as a significant number of structures imported from the Protein Data Bank. In addition to...

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Bibliographic Details
Published in:	Journal of computational chemistry Vol. 43; no. 15; pp. 1053 - 1062
Main Authors:	Gehlhaar, Daniel K., Luty, Brock A., Cheung, Philip P., Litman, Andy H., Owen, Robert M., Rose, Peter W.
Format:	Journal Article
Language:	English
Published:	Hoboken, USA John Wiley & Sons, Inc 05-06-2022 Wiley Subscription Services, Inc
Subjects:	Algorithms Annotations Asymmetry Crystal structure Databases, Protein Humans Ligands protein‐ligand interactions structure preparation Web services X‐ray crystallography X-ray crystallography protein-ligand interactions structure preparation database
Online Access:	Get full text
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Summary:	Pfizer's Crystal Structure Database (CSDB) is a key enabling technology that allows scientists on structure‐based projects rapid access to Pfizer's vast library of in‐house crystal structures, as well as a significant number of structures imported from the Protein Data Bank. In addition to capturing basic information such as the asymmetric unit coordinates, reflection data, and the like, CSDB employs a variety of automated methods to first ensure a standard level of annotations and error checking, and then to add significant value for design teams by processing the structures through a sequence of algorithms that prepares the structures for use in modeling. The structures are made available, both as the original asymmetric unit as submitted, as well as the final prepared structures, through REST‐based web services that are consumed by several client desktop applications. The structures can be searched by keyword, sequence, submission date, ligand substructure and similarity search, and other common queries. The Pfizer Crystal Structure Database (CSDB) is a critical tool at Pfizer for entering, curating, processing, retrieving, and searching X‐ray crystallographic structures to accelerate structure‐based design. The CSDB processing overcomes many common issues with public crystal structures, enabling them to be used consistently and rapidly for both design and computational chemistry.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	0192-8651 1096-987X
DOI:	10.1002/jcc.26862