Computational Support of Medicinal Chemistry in Industrial Settings

The practice of computational chemistry in an industrial setting poses unique opportunities and challenges. Industrial computational chemists must manage large amounts of data, master modeling software, write scripts to perform custom calculations, and stay abreast of scientific advances in the fiel...

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Bibliographic Details
Published inMethods in molecular biology (Clifton, N.J.) Vol. 1705; p. 345
Main Author Ortwine, Daniel F
Format Journal Article
LanguageEnglish
Published United States 01.01.2018
Subjects
Industry
Computational chemistry
Environment
Integration
Data
Education
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Summary:The practice of computational chemistry in an industrial setting poses unique opportunities and challenges. Industrial computational chemists must manage large amounts of data, master modeling software, write scripts to perform custom calculations, and stay abreast of scientific advances in the field. Just as importantly, because computational chemists are full partners in the drug discovery effort at companies, in order to influence and streamline the drug discovery process, they must communicate effectively with medicinal chemists and other scientists to deliver results of their calculations in a timely fashion. The skills necessary to play this role require education that emphasizes a combination of chemistry, programming, and communication skills. Professors are encouraged to incorporate such training in their curriculum.
ISSN:1940-6029
DOI:10.1007/978-1-4939-7465-8_16