Quantitative-Structure Activity Relationship Modeling and Cheminformatics

book chapter

drug discovery

machine learning

Kuhn M (2016). “Quantitative-Structure Activity Relationship Modeling and Cheminformatics.” In Nonclinical Statistics for Pharmaceutical and Biotechnology Industries, volume 1, 141-155. Springer.

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DOI: 10.1007/978-3-319-23558-5_6

Abstract

This chapter describes quantitative tools for analyzing chemical structures and relating them to assay results using statistical models. The focus is on prediction of new compounds as well as the exploratory analysis and data mining of large compound databases. Other issues related to how these analytical methods are used are discussed.