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Descriptors for diversity analysis

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Perspectives in Drug Discovery and Design

Summary

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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Author notes

  1. Robert D. Brown

    Present address: Molecular Simulations, Inc., 9685 Scranton Road, San Diego, CA, 92121-3752, USA

Authors and Affiliations

  1. Pharmaceutical Products Division, Abbott Laboratories, 100 Abbott Park Road, Abbott Park, IL, 60064-3500, USA

    Robert D. Brown

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  1. Robert D. Brown
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Brown, R.D. Descriptors for diversity analysis. Perspectives in Drug Discovery and Design 7, 31–49 (1996). https://doi.org/10.1007/BF03380180

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  • DOI: https://doi.org/10.1007/BF03380180

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