Title In silico drug design : repurposing techniques and methodologies / edited by Kunal Roy

Published London ; San Diego, CA : Academic Press, [2019]

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Description 1 online resource Contents Front Cover; In Silico Drug Design: Repurposing Techniques and Methodologies; Copyright; Dedication; Contents; Contributors; About the Editor; Preface; Section 1: Introduction; Chapter 1: Drug Repositioning: New Opportunities for Older Drugs; 1. Introduction; 2. The Fundamentals for Drug Repositioning; 3. Different Approaches to the Development of New Indications for Old Drugs; 3.1. Serendipity and Text Mining; 3.2. Observation of Unexpected Side Effects; 3.3. Detection of a New Role for the Existing Targets; 3.4. Identification of New Drug-Target Interactions 3.5. Drug Repositioning for Specific Disease Phenotypes4. Conclusions; Acknowledgment; References; Chapter 2: Computational Drug Design Methods-Current and Future Perspectives; 1. Introduction; 2. Overview of Current Approaches Used in Computer-Aided Drug Design; 2.1. Classification of Computer-Aided Drug Design Methods; 2.1.1. Structure-Based Methods; 2.1.2. Ligand-Based Methods; 2.1.3. Hybrid Methods and Methods Based on End-Points; 2.2. Main Applications of Computer-Aided Drug Design; 2.2.1. Hit Finding; 2.2.2. Lead Optimization 3. Case Studies: Successful Applications of Computer-Aided Drug Design4. Trending Concepts and Technologies; 4.1. Big Data; 4.2. Web Servers; 4.3. Workflows; 4.4. Machine Learning; 4.4.1. Applications of Machine Learning in Drug Discovery; 4.4.2. Deep Learning; 4.4.3. Artificial Intelligence; 4.5. Molecular Dynamics; 4.5.1. General Aspects of Molecular Dynamics; 4.5.2. Applications of Molecular Dynamics in Drug Discovery; 5. Challenges and Emerging Problems in Computer-Aided Drug Design; 5.1. Integration With Other Techniques 5.2. Absorption, Distribution, Metabolism, and Excretion, and Toxicity Prediction5.3. Difficult and Emerging Targets; 5.4. Neglected Diseases; 5.5. Chemical Space; 5.6. Advance Multitarget Drug Discovery and Polypharmacology; 5.7. Training, Teaching, and Divulgation; 6. Conclusions; Acknowledgments; References; Further Reading; Section 2: Theoretical Background and Methodologies; Chapter 3: In Silico Drug Design Methods for Drug Repurposing; 1. Drug Repurposing; 2. Computational Approaches for Drug Repositioning; 2.1. Target-Based Methods; 2.2. Knowledge-Based Methods 2.3. Signature-Based Methods2.4. Network-Based Methods; 2.5. Target Mechanism-Based Methods; 3. Examples of Successful Drug Repositioning; 4. Opportunities and Limitations of In Silico Drug Repositioning; References; Further Reading; Chapter 4: Computational Drug Repurposing for Neurodegenerative Diseases; 1. Neurodegenerative Diseases; 2. Drug Repurposing; 3. Activity-Based Drug Repurposing; 3.1. Phenotypic Screening Approach; 3.2. Target-Based Screening; 4. Computational Drug Repurposing; 4.1. Structure-Based Virtual Screening (Molecular Docking); 4.2. Ligand-Based Methods Summary In Silico Drug Design: Repurposing Techniques and Methodologies explores the application of computational tools that can be utilized for this approach. The book covers theoretical background and methodologies of chem-bioinformatic techniques and network modeling and discusses the various applied strategies to systematically retrieve, integrate and analyze datasets from diverse sources. Other topics include in silico drug design methods, computational workflows for drug repurposing, and network-based in silico screening for drug efficacy. With contributions from experts in the field and the inclusion of practical case studies, this book gives scientists, researchers and R & D professionals in the pharmaceutical industry valuable insights into drug design Bibliography Includes bibliographical references and index Notes Online resource; title from digital title page (viewed on April 08, 2020) Subject Drugs -- Design -- Methodology Drugs -- Design -- Data processing Drug development -- Methodology Pharmaceutical chemistry. Chemistry, Pharmaceutical Drug Development -- methods MEDICAL -- Pharmacology. Pharmaceutical chemistry Drugs -- Design -- Data processing Form Electronic book Author Roy, Kunal, 1971- editor. ISBN 9780128163771 0128163771 9780128161258 0128161256

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