๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Automated site-directed drug design using molecular lattices

โœ Scribed by RichardA. Lewis; DianaC. Roe; IrwinD. Kuntz


Book ID
103637940
Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
775 KB
Volume
10
Category
Article
ISSN
0263-7855

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Automated site-directed drug design: App
โœ Richard A. Lewis ๐Ÿ“‚ Article ๐Ÿ“… 1990 ๐Ÿ› Springer Netherlands ๐ŸŒ English โš– 370 KB

This paper presents two methods for the automated generation of 3D molecular graphs. The objective is to obtain molecular graphs that span the binding site and incorporate predicted ligand points at their vertices. The steric surface at the site forms the mould into which a developing ligand has to

Automated site-directed drug design: An
โœ P.-L. Chau; P. M. Dean ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Springer Netherlands ๐ŸŒ English โš– 709 KB

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

Automated site-directed drug design: Sea
โœ P.-L. Chau; P. M. Dean ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Springer Netherlands ๐ŸŒ English โš– 562 KB

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.

Automated site-directed drug design: The
โœ P.-L. Chau; P. M. Dean ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Springer Netherlands ๐ŸŒ English โš– 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