Structures Graphics

Reminder Take care that the structure graphic inserted into your text file is of sufficient resolution, that is, 300 ppi minimum, with 600 or 1200 ppi even better. 

For most chemical structure drawing programs, it works best to use the copy-and-paste feature to insert the structure drawing into a Microsoft Word document. However, you should take care that the structure graphic inserted into your text file is of sufficient resolution, that is, 300 ppi minimum, with 600 or 1200 ppi even better. The author bears the responsibility to ensure the appropriate insertion. 

In this paper we develop a new method for finding the three-dimensional space that surrounds a substrate/ligand. This space, which is the chemical equivalent of the receptor, is represented as a protein structure, referred herein as a "pseudo-receptor". A variety of computational tools are used to create the pseudo-receptor. A molecular mechanics and dynamics program, CHARMm(l), is used to calculate the energy and conformational features of the pseudo-receptor. The program QUANTA(l) is used to define the preliminary protein sequence, secondary structure, graphically examine molecular interactions, interface with CHARMm, and model amino-acid mutations in the protein sequence. 

In this article we are concerned with the use of computer techniques. There has been speculation that in due course the whole of the primary literature will become available in machine-readable form. Although some experiments are being done the difficulties of achieving this, particularly for structural, graphical and tabular data, has meant that progress has been slow. So although computerized information retrieval direct from the primary literature may come in the future it is probably some years away. Current activity has been concerned with computerisation of the document retrieval function, using machine-readable secondary data bases. 

The ability to index a specific chemical structure graphically has been available for quite some time. Telesystemes-DARC launched a commercial system for this purpose in 1979 CAS has been doing this type of indexing in-house since the late 1960s. However, the structures reported in patents present some unique problems chemicals are described not as individual entities, but as famihes of compounds represented by a base structure with variable groups and some possibilities of the compounds protected by the patent are represented as generic terms only. 

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