Background Theory of Molecular Diversity

Recent developments in the technologies of HTS and combinatorial chemistry have thrown down a challenge to computational chemistry, that of maximising the chemical diversity of the compounds made and screened. This paper examines the theory behind molecular diversity analysis and includes a discussion of most of the common diversity indices, and intermolecular similarity and dissimilarity measures. The extent to which the different approaches to diversity analysis have been validated and compared is reviewed. The effects of designing diverse libraries by analysing product and reagent space are presented, and the issues surrounding the comparison of libraries and databases in diversity space are discussed.

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