Molecular descriptors bioisosteric

One can describe a molecule in many ways and the same applies to bioisosteres. Molecular descriptor methods are covered in the third part by the application of different representations. A number of computational approaches to bioisosteric replacement are covered in chapters on physicochemical properties, molecular topology, molecular shape, and the use of protein structure information. Each chapter covers many common methods and overviews of when best to apply these methods, and where they have been successfully applied. 

D.E., and Ferguson, A.M. Bioisosterism as a molecular diversity descriptor steric fields of single topomeric conformers. 12... 

The molecular representations and descriptors chscussed here provide a brief overview of the methods apphed in chemical information systems and their conventions. Many of the terms defined here will be of use in understanding the remainder of this chapter on using molecular topology (or graph) representations in identifying bioisosteres. 

Of the eight descriptors used in this analysis, the molecular weight and molar refractivity were demonstrated to be the most significant in improving the separation of experimentally observed bioisosteres from the nonbioisosteric data set. However, molecular weight and refractivity are highly correlated, so only one of these properties may be necessary to assist in the discrimination of these two data sets. 

R. D. Cramer, R. D. Clark, D. E. Patterson, and A. M. Fergusson,/. Med. Chem., 39, 3060 (1996). Bioisosterism as a Molecular Diversity Descriptor Stcric Fields of Single Topo-ineric Conformers. 

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