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Analysis of Complex Networks by Frank Emmert-Streib, Matthias Dehmer

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9.1 Introduction

Chemoinformatics [1–4] and bioinformatics [5–9] may be broadly defined as the use of information technologies in chemistry and biology. This includes the collection and systematization of data with the purpose of converting it into knowledge by the identification of common trends and similarities. It also includes the analysis of data to determine if they support preexisting hypotheses and models. The ultimate goal of chemo- and bioinformatics is to aid discoveries (in particular, drug discoveries [10]) by narrowing the field of search to areas of greater promise.

Chemo- and bioinformatics address a significant number of tasks, which may be classed into several groups. Due to the ever growing amount of chemical and biological data, as well as their specifics and variety, data storage, retrieval, and maintenance become a discipline in itself [11–15]. Statistical analysis of data is important for the identification of common trends, similarities, and relationships [10, 16]. Many problems arise in the field of data treatment and assessment, such as sequence and structure analyses [17–20], analysis of gene and protein expressions [20, 21], measuring biodiversity [22, 23], evolutionary studies [7, 23–25], and many others. A particular type of application where chemo- and bioinformatics merge with computational chemistry and biology relates to modeling of different objects, processes, and phenomena [26–28].

Graph theory is widely used in chemo- and bioinformatics [29, ...

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