CHAPTER 17

IN SILICO METHODS FOR THE ANALYSIS OF METABOLITES AND DRUG MOLECULES

Varun Khanna and Shoba Ranganathan

17.1 INTRODUCTION

17.1.1 Chemoinformatics and “Drug-Likeness”

During the past decades, paralleling the exponential data flow from the -omic sciences, there has been a steep rise in information technology approaches to organize and mine the enormous data generated. Chemoinformatics [1, 2] belongs to a large family of informatic sciences that include contemporary areas like bioinformatics [3], immunoinformatics [4], biodiversity informatics [5], and biomedical informatics [6]. Chemoinformatics is the application of information technology to address problems in the realm of chemistry and to tackle the massive chemical space, comprising natural products, synthetic organic compounds, drugs, and toxins. At its inception, chemoinformatics was restricted to the in silico drug discovery process [7]. Subsequently, the definition has been broadened to incorporate the storage, management, and retrieval of chemical data, reaction and spectral analysis, visualization, similarity and diversity analyses, virtual library design, molecular modeling, and structure activity/property relationships studies. Gasteiger [8], Leach and Gillet [9], and more recently, Agrafiotis et al. [10] provide comprehensive accounts on chemoinformatics. The exponential growth of biological and chemical data has raised crucial challenges for maintaining and searching the databases for knowledge mining. Structure ...

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