Searching, Three Dimensional

Another approach, FOUNDATION (226), searches three-dimensional databases of chemical structures for a user-defined query... 

Gund C97] has reported a method of searching three-dimensional molecular structures causing biological activity. The interaction between a receptor and a drug molecule is interpreted as a geometrical... 

Searching Three-Dimensional Structures of Small Molecules 237... 

Structural Similarity Measures for Database Searching Structure and Substructure Searching Three-dimensional Structure Searching Topological Indices... 

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Good A C and J S Mason 1995. Three-Dimensional Structure Database Searches. In Lipkowitz K B and D B Boyd (Editors) Reviews in Computational Chemistry Volume 7. New York, VCH Publishers, pp. 67-117. 

DP Mamott, IG Dougall, P Meghani, Y-J Liu, DR Flower. Lead generation using pharmacophore mapping and three-dimensional database searching Application to muscarinic M3 receptor antagonists. J Med Chem 42 3210-3216, 1999. 

In this chapter, we will discuss the present status of CHIRBASE and describe the various ways in which two (2D) or three-dimensional (3D) chemical structure queries can be built and submitted to the searching system. In particular, the ability of this information system to locate and display neighboring compounds in which specified molecular fragments or partial structures are attached is one of the most important features because this is precisely the type of query that chemists are inclined to express and interpret the answers. Another aspect of the project has been concerned with the interdisciplinary use of CHIRBASE. We have attempted to produce a series of interactive tools that are designed to help the specialists or novices from different fields who have no particular expertise in chiral chromatography or in searching a chemical database. 

Bayes, in a series of papers, ([bayes87a], [bayes87b], [bayes88], [bayesQO], and [bayesQl]) has searched for three-dimensional analogs of Conway s Life-rule that are worthy of the name [dewd87],... 

Besides the classical search for linear, one-dimensional electronically active materials, synthetic approaches are now also focussed on the generation and characterization of two- and three-dimensional structures, especially shape-persistent molecules with a well-defined size and geometry on a nanometer-scale. It is therefore timely and adequate to extend concepts of materials synthesis and processing to meet the needs defined by nanochcmislry since the latter is now emerging as a subdiscipline of material sciences. 

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