Descriptors for diversity analysis


All diversity analysis methods rely on molecular descriptors to characterize the compound set or library under consideration. Descriptors based on 2D and 3D structure and physical properties have been developed. This paper considers the issues involved in the design of a descriptor, the types of descriptor currently in use for diversity analysis, and methods by which any descriptor may be validated to prove that it is able to distinguish biologically different molecules.

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Correspondence to Robert D. Brown.

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Brown, R.D. Descriptors for diversity analysis. Perspectives in Drug Discovery and Design 7, 31–49 (1996).

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Key words

  • diversity analysis
  • molecular descriptors
  • molecular dissimilarity
  • molecular similarity