Chemoinformatics and library design

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...

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Bibliographic Details
Published inMethods in molecular biology (Clifton, N.J.) Vol. 685; p. 27
Main Author Zhou, Joe Zhongxiang
Format Journal Article
LanguageEnglish
Published United States 2011
Subjects
Animals
Data Mining
Databases, Factual
Drug Discovery - methods
Humans
Informatics - methods
Quantitative Structure-Activity Relationship
Small Molecule Libraries - chemical synthesis
Small Molecule Libraries - chemistry
Small Molecule Libraries - pharmacology
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Summary: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.
ISSN:1940-6029
DOI:10.1007/978-1-60761-931-4_2