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
Automated Site-Directed Drug Design: The Concept of Spacer Skeletons for Primary Structure Generation
โ Scribed by Lewis, R. A.; Dean, P. M.
- Book ID
- 120142289
- Publisher
- The Royal Society
- Year
- 1989
- Tongue
- English
- Weight
- 401 KB
- Volume
- 236
- Category
- Article
- ISSN
- 0080-4649
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๐ SIMILAR VOLUMES
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.
In this paper a database of atomic residual charges has been constructed for all the molecular fragments defined previously in a combinatorial search of the Cambridge Structural Database. The charges generated for the atoms m each fragment are compared wath charges calculated for whole molecules con