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Methods in molecular biology (Clifton, N.J.), Vol. 685 (2011), pp. 27-52, doi:10.1007/978-1-60761-931-4_2 Key: citeulike:9040581
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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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