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Chemoinformatics and Library Design

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Chemical Library Design

Part of the book series: Methods in Molecular Biology ((MIMB,volume 685))

Abstract

This chapter provides a brief overview of chemoinformatics and its applications to chemical library design. It is meant to be a quick starter and to serve as an invitation to readers for more in-depth exploration of the field. The topics covered in this chapter are chemical representation, chemical data and data mining, molecular descriptors, chemical space and dimension reduction, quantitative structure–activity relationship, similarity, diversity, and multiobjective optimization.

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Acknowledgment

The chapter was prepared when the author was visiting with professor Andy McCammon’s group. The author is very grateful to Professor Andy McCammon and his group for the exciting and stimulating scientific environment during the preparation of the chapter.

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Authors and Affiliations

  1. PGRD-La Jolla, Pfizer Inc., San Diego, CA, USA

    Joe Zhongxiang Zhou

  2. Department of Pharmacology, University of California, San Diego, CA, USA

    Joe Zhongxiang Zhou

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  1. Joe Zhongxiang Zhou
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Correspondence to Joe Zhongxiang Zhou .

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  1. , Department of Pharmacology, University of California, La Jolla, 92093, California, USA

    Joe Zhongxiang Zhou

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Zhou, J.Z. (2011). Chemoinformatics and Library Design. In: Zhou, J. (eds) Chemical Library Design. Methods in Molecular Biology, vol 685. Humana Press. https://doi.org/10.1007/978-1-60761-931-4_2

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  • DOI: https://doi.org/10.1007/978-1-60761-931-4_2

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