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Automated site-directed drug design: Searches of the Cambridge Structural Database for bond lengths in molecular fragments to be used for automated structure assembly

✍ Scribed by P.-L. Chau; P. M. Dean

Publisher: Springer Netherlands
Year: 1992
Tongue: English
Weight: 562 KB
Volume: 6
Category: Article
ISSN: 0920-654X
DOI: 10.1007/bf00125946

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✦ Synopsis

In this paper a database of small frequently occurring molecular fragments is used for the determination of fragment bond lengths from the Cambridge Structural Database. A large number of bond types are described that have not been reported previously.

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Automated site-directed drug design: The generation of a basic set of fragments to be used for automated structure assembly

✍ P.-L. Chau; P. M. Dean 📂 Article 📅 1992 🏛 Springer Netherlands 🌐 English ⚖ 698 KB

If a method is to be developed to assemble putative ligand structures in site-directed drug design, from molecular graphs generated in the site, then basic building blocks are needed. Structure assembly is a combinatoric process that needs to be optimised if it is to be tractable. What has to be det