Preface -- Contents -- Contributors -- Chapter-1 -- Introduction to Molecular Similarity and Chemical Space -- 1.1 Introduction -- 1.2 Structural Similarity Measures -- 1.2.1 Set-Based Similarity Measures -- 1.2.1.1 Set-Based Representations: Binary Structural FPs -- 1.2.1.2 FP-Based Similarity Coefficients -- 1.2.1.3 FP-Based Molecular Dissimilarity Coefficients -- 1.2.1.4 Size Dependence of FP-Based Similarity and Dissimilarity Coefficients -- 1.2.2 Vector-Based Similarity Measures -- 1.2.2.1 Vector-Based Representations -- 1.2.2.2 Vector-Based Similarity Coefficients -- 1.2.2.3 Vector-Based Dissimilarity Coefficients and Distances -- 1.2.3 Fusing ("Aggregating") Similarity Measures -- 1.2.3.1 Similarity Fusion -- 1.2.3.2 Group Fusion -- 1.2.3.3 Turbo Similarity -- 1.2.4 Validating Similarity-Based Approaches -- 1.2.5 Computational Versus Perceptual Aspects Molecular Similarity Measures -- 1.3 Chemical Spaces -- 1.3.1 Similarity-Property Principle -- 1.3.2 Coordinate-Based CSs -- 1.3.2.1 Coordinate-Based CSs Derived from Structural FPs -- 1.3.2.2 Non-Euclidean Coordinate-Based CSs -- 1.3.3 Cell-Based CSs -- 1.3.3.1 Representations of Cell-Based CSs -- 1.3.3.2 Example of Cell-Based CSs -- 1.3.4 Chemical Space Networks -- 1.3.4.1 Simple Example of a CS Network -- 1.3.4.2 Statistical Aspects of CSNs -- 1.3.4.3 Topologies of CSN -- 1.3.5 Exploring CSs -- 1.3.5.1 Comparing Compound DBs -- 1.3.5.2 Subset Selection and Compound Acquisition -- 1.3.5.3 Similarity Searching and LBVS -- 1.4 Summary and Conclusions -- References -- Chapter-2 -- The Chemical Space of Flavours -- 2.1 Introduction -- 2.2 Flavour Molecules -- 2.2.1 Databases of Organic Molecules -- 2.2.2 Property Profiles -- 2.3 Visualizing the Chemical Space of Flavours -- 2.3.1 The Chemical Space -- 2.3.2 Maps of the Flavours-Chemical Space -- 2.4 Fragrance Analogues in Chemical Space.

2.4.1 Similarity Searching by City-Block Distance -- 2.4.2 Fragrance Analogues from MQN-Space -- 2.5 Conclusion and Outlook -- References -- Chapter-3 -- Chemoinformatics Analysis and Structural Similarity Studies of Food-Related Databases -- 3.1 Chemoinformatic Analyses -- 3.2 Similarity Searching -- References -- Chapter-4 -- Reverse Pharmacognosy: A Tool to Accelerate the Discovery of New Bioactive Food Ingredients -- 4.1 Introduction -- 4.2 Materials and Methods -- 4.2.1 In Silico Models -- 4.2.1.1 Protein-Based Approach -- 4.2.1.2 Ligand-Based Approach -- 4.2.2 In Vitro Models -- 4.2.2.1 Inflammation -- 4.2.2.2 Cytotoxicity by MTS Assay -- 4.3 Results and Discussion -- 4.3.1 Example of ε-Viniferin [16] -- 4.3.2 Example of Meranzin [17] -- 4.3.3 Example of Studies on Selected FEMA GRAS Flavor Molecules -- 4.4 Conclusions and Perspectives -- References -- Chapter-5 -- Molecular Approaches to Explore Natural and Food-Compound Modulators in Cancer Epigenetics and Metabolism -- 5.1 Introduction -- 5.2 Bioactivity of Natural and Food Compounds -- 5.2.1 Pharmaceutical Development of Natural Compounds -- 5.2.2 Anticancer Compounds from Natural and Food Sources -- 5.3 Epigenetic and Metabolic Pathophysiology of Cancer -- 5.3.1 Natural Compounds Modulating Epigenetic and Metabolic Mechanisms -- 5.3.2 Linking Metabolism and Epigenetic Mechanism -- 5.4 Computer-Aided Molecular Design Approaches -- 5.4.1 CADD Approaches on Epigenetic and Metabolic Targets -- 5.4.2 Chemical Space of Natural and Food Compounds -- 5.5 Conclusions -- References -- Chapter-6 -- Discovery of Natural Products that Modulate the Activity of PPARgamma: A Source for New Antidiabetics -- 6.1 Introduction -- 6.2 PPARγ-Targeted Antidiabetic Compounds -- 6.3 Experimental Evidences Needed to Demonstrate the Action of a PPARγ-Mediated Antidiabetic Compounds.

6.4 Natural Products that Modulate the Action of PPARγ -- 6.5 Cheminformatic Tools for the Discovery of PPARγ-Mediated Antidiabetic Compounds -- 6.6 Conclusions -- References -- Chapter 7 -- DPP-IV, An Important Target for Antidiabetic Functional Food Design -- 7.1 Introduction -- 7.1.1 Type 2 Diabetes Mellitus -- 7.1.2 Current T2DM Incidence in North America and the Caribbean Region -- 7.1.3 Pharmacological Treatment of T2DM -- 7.1.4 DPP-IV Inhibition in T2DM Treatment -- 7.1.5 Importance of Selectivity in DPP-IV Inhibition -- 7.2 The Incretin System -- 7.2.1 Overview -- 7.2.2 Incretins and Glucose Homeostasis -- 7.2.3 Incretins in T2DM Patients -- 7.3 DPP-IV Inhibition in Detail -- 7.3.1 Commercially Available DPP-IV Inhibitors -- 7.3.2 Side Effects of Commercially Available DPP-IV Inhibitors -- 7.3.3 DPP-IV-Binding Site Description -- 7.3.4 How Differences at the Binding Site Among DPP-IV, DPP8, and DPP9 Explain the Selec -- 7.3.5 How to Predict DPP-IV Selective Inhibition -- 7.3.6 Natural Products as DPP-IV Inhibitors -- 7.3.6.1 Natural Products of Nonpeptide Nature -- 7.3.6.2 Naturally Derived Peptides -- 7.4 Using In Silico Tools for Identifying DPP-IV Inhibitors of Natural Origin -- 7.4.1 Virtual Screening Workflows -- 7.4.1.1 Defining Virtual Screening Workflows -- 7.4.1.2 Natural Products Databases -- 7.4.1.3 Examples -- 7.4.2 Target Fishing -- 7.4.2.1 Defining Target Fishing -- 7.4.2.2 Examples -- 7.4.3 Sequence Similarity -- 7.5 Concluding Remarks and Future Perspectives -- References -- Chapter-8 -- Comparison of Different Data Analysis Tools to Study the Effect of Storage Conditions on Wine Sensory Attributes and Trace Metal Composition -- 8.1 Introduction -- 8.2 Methods and Materials -- 8.2.1 Samples -- 8.2.2 Sensory Analysis -- 8.2.3 Trace Element Analysis -- 8.2.4 Data Analysis.

8.3 Results and Discussion -- 8.3.1 Descriptive Analysis Panel -- 8.3.2 PCA of the Sensory Data Set -- 8.4 CVA of the Sensory Data Set -- 8.4.1 Elemental Profiling -- 8.5 PCA of the Elemental Profile Data Set -- 8.6 CVA of the Elemental Profile Data -- 8.6.1 Comparison of the Two Data Sets -- 8.7 Conclusion -- References -- Chapter-9 -- Software and Online Resources: Perspectives and Potential Applications -- 9.1 Databases -- 9.1.1 General Food/Flavor-related Databases -- 9.1.2 Databases of Flavorings Permitted for use in Individual Countries or Economic Regions -- 9.1.3 Other Online Databases -- 9.2 Software and Online Resources -- 9.3 Perspectives and Potential Applications -- References -- Index.