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Table of Contents
Preface; Contents; Part I: Computer-Aided Drug Discovery; Chapter 1: Drug Discovery; 1.1 Introduction; 1.1.1 Need for Drug Design; 1.2 Target Identification; 1.3 Computer-Aided Drug Design; 1.3.1 Structure-Based Drug Design (SBDD); 1.3.1.1 Molecular Docking; 1.3.1.2 Types of Docking; 1.3.1.3 Scoring Functions; 1.3.1.4 Limitations and Challenges; 1.3.2 Ligand-Based Drug Design (LBDD); 1.3.2.1 Pharmacophore Modelling; Structure-Based Pharmacophore Modelling; Ligand-Based Pharmacophore Modelling; 1.3.2.2 Virtual Screening; Lipinski Rule
1.3.2.3 Quantitative Structure-Activity Relationship (QSAR)1.3.3 Illustrated Examples Using CADD; 1.4 Clinical Trials; 1.4.1 Preclinical Trials; 1.4.2 Human Clinical Trials; 1.4.3 Types of Clinical Trials; 1.5 Conclusions; Appendices; Appendix I; Docking Algorithms; Appendix II; Virtual Screening Methods: Appendix II; References; Chapter 2: Translational Bioinformatics and Drug Discovery; 2.1 Introduction; 2.1.1 Translational Bioinformatics; 2.2 Supporting Resources; 2.2.1 Online Database; 2.2.2 Small Chemical Structure Database; 2.3 Chemical Data Mining Strategies; 2.4 Genomic Technologies
2.4.1 Next-Generation Sequencing (NGS)2.4.2 NGS and Personalized Medicine; 2.5 Structure-Based Drug Discovery; 2.5.1 Molecular Docking; 2.6 Ligand-Based Drug Discovery; 2.6.1 Quantitative Structural Activity Relationship (QSAR); 2.6.1.1 Model Development; 2.6.1.2 Data Analysis Method; 2.6.1.3 Regression Method; 2.6.1.4 2D QSAR (Girgis et al. 2015); 2.6.1.5 QSAR Model Validation; 2.7 Pharmacokinetic and Pharmacodynamic (PKPD) Simulation (Nielsen and Friberg 2013); 2.7.1 Pharmacokinetics; 2.7.2 Pharmacodynamics; 2.8 Conclusion; References
Chapter 3: Translational Research in Drug Discovery and Development3.1 Translational Research; 3.1.1 How Is It Different from Traditional Research?; 3.1.2 Translation Continuum from Benchside to Bedside; 3.1.3 Translational Research Phases; 3.1.4 Translational and Clinical Science; 3.1.5 Reengineering Translational Science; 3.1.6 Opportunities in Translational Research; 3.1.6.1 Opportunities for Researchers; 3.1.6.2 Opportunities for Institutions; 3.1.7 Challenges in Translational Research; 3.1.8 Controversies in Translational Research; 3.2 Translational Drug Discovery
3.2.1 Translational Drug Development for Diseases3.2.1.1 Nervous System Disorders; 3.2.1.2 Psychiatric Disorders; 3.2.1.3 Cancer; 3.3 Strategies to Accelerate Translational Research in Drug Development; 3.3.1 Prioritizing Area of Research and Objectives; 3.3.2 Meaningful Collaboration; 3.3.3 Technology Upgradation; 3.3.4 Bridging Interventional Development Gaps (BrIDGs) Scheme; 3.3.5 Drug Repurposing; 3.3.5.1 Computational Chemistry; 3.3.5.2 Literature Mining; 3.3.5.3 Genome-Wide Association Study (GWAS); 3.4 Conclusion; References
1.3.2.3 Quantitative Structure-Activity Relationship (QSAR)1.3.3 Illustrated Examples Using CADD; 1.4 Clinical Trials; 1.4.1 Preclinical Trials; 1.4.2 Human Clinical Trials; 1.4.3 Types of Clinical Trials; 1.5 Conclusions; Appendices; Appendix I; Docking Algorithms; Appendix II; Virtual Screening Methods: Appendix II; References; Chapter 2: Translational Bioinformatics and Drug Discovery; 2.1 Introduction; 2.1.1 Translational Bioinformatics; 2.2 Supporting Resources; 2.2.1 Online Database; 2.2.2 Small Chemical Structure Database; 2.3 Chemical Data Mining Strategies; 2.4 Genomic Technologies
2.4.1 Next-Generation Sequencing (NGS)2.4.2 NGS and Personalized Medicine; 2.5 Structure-Based Drug Discovery; 2.5.1 Molecular Docking; 2.6 Ligand-Based Drug Discovery; 2.6.1 Quantitative Structural Activity Relationship (QSAR); 2.6.1.1 Model Development; 2.6.1.2 Data Analysis Method; 2.6.1.3 Regression Method; 2.6.1.4 2D QSAR (Girgis et al. 2015); 2.6.1.5 QSAR Model Validation; 2.7 Pharmacokinetic and Pharmacodynamic (PKPD) Simulation (Nielsen and Friberg 2013); 2.7.1 Pharmacokinetics; 2.7.2 Pharmacodynamics; 2.8 Conclusion; References
Chapter 3: Translational Research in Drug Discovery and Development3.1 Translational Research; 3.1.1 How Is It Different from Traditional Research?; 3.1.2 Translation Continuum from Benchside to Bedside; 3.1.3 Translational Research Phases; 3.1.4 Translational and Clinical Science; 3.1.5 Reengineering Translational Science; 3.1.6 Opportunities in Translational Research; 3.1.6.1 Opportunities for Researchers; 3.1.6.2 Opportunities for Institutions; 3.1.7 Challenges in Translational Research; 3.1.8 Controversies in Translational Research; 3.2 Translational Drug Discovery
3.2.1 Translational Drug Development for Diseases3.2.1.1 Nervous System Disorders; 3.2.1.2 Psychiatric Disorders; 3.2.1.3 Cancer; 3.3 Strategies to Accelerate Translational Research in Drug Development; 3.3.1 Prioritizing Area of Research and Objectives; 3.3.2 Meaningful Collaboration; 3.3.3 Technology Upgradation; 3.3.4 Bridging Interventional Development Gaps (BrIDGs) Scheme; 3.3.5 Drug Repurposing; 3.3.5.1 Computational Chemistry; 3.3.5.2 Literature Mining; 3.3.5.3 Genome-Wide Association Study (GWAS); 3.4 Conclusion; References