SIME: synthetic insight-based macrolide enumerator to generate the V1B library of 1 billion macrolides

SIME: synthetic insight-based macrolide enumerator to generate the V1B library of 1 billion macrolides

Abstract We report on a new cheminformatics enumeration technology—SIME, synthetic insight-based macrolide enumerator—a new and improved software technology. SIME can enumerate fully assembled macrolides with synthetic feasibility by utilizing the constitutional and structural knowledge extracted fr...

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Bibliographic Details
Main Authors: Phyo Phyo Kyaw Zin, Gavin Williams, Denis Fourches
Format: Article
Language:English
Published: BMC 2020-04-01
Series:Journal of Cheminformatics
Subjects:
Macrolides
PKS enumerator
In silico chemical library software
Polyketides
Online Access:http://link.springer.com/article/10.1186/s13321-020-00427-6

Internet

http://link.springer.com/article/10.1186/s13321-020-00427-6

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