Molecular Modeling And Docking Techniques For Drug Discovery And Design
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Molecular Modeling And Docking Techniques For Drug Discovery And Design
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Author :
language : en
Publisher:
Release Date : 2024
Molecular Modeling And Docking Techniques For Drug Discovery And Design written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024 with categories.
Molecular Modeling And Docking Techniques For Drug Discovery And Design
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Author : Bhat, Ajmal Rashid
language : en
Publisher: IGI Global
Release Date : 2025-02-05
Molecular Modeling And Docking Techniques For Drug Discovery And Design written by Bhat, Ajmal Rashid and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-02-05 with Medical categories.
In the realm of pharmaceutical research, the challenge of efficiently discovering and designing new drugs to combat diseases is ever-present. Traditional approaches to drug discovery often rely on time-consuming and costly experimental methods, leading to lengthy development timelines and high failure rates. This problem is exacerbated by the complexity of molecular interactions and the vast chemical space to explore. As a result, there is a pressing need for innovative solutions that can streamline the drug discovery process and improve its success rate. Molecular Modeling and Docking Techniques for Drug Discovery and Design addresses this critical challenge by offering a comprehensive guide to advanced computational methods in pharmaceutical research. Edited by leading experts in the field, the book provides insights into molecular modeling, docking, and other computational approaches that can significantly accelerate the drug discovery process. By leveraging computational tools and software, researchers can simulate molecular interactions, predict drug efficacy, and optimize chemical structures with greater speed and accuracy than traditional experimental methods.
Converging Pharmacy Science And Engineering In Computational Drug Discovery
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Author : Tripathi, Rati Kailash Prasad
language : en
Publisher: IGI Global
Release Date : 2024-04-22
Converging Pharmacy Science And Engineering In Computational Drug Discovery written by Tripathi, Rati Kailash Prasad and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-04-22 with Medical categories.
The world of pharmaceutical research is moving at lightning speed, and the age-old approach to drug discovery faces many challenges. It's a fascinating time to be on the cutting edge of medical innovation, but it's certainly not without its obstacles. The process of developing new drugs is often time-consuming, expensive, and fraught with uncertainty. Researchers are constantly seeking ways to streamline this process, reduce costs, and increase the success rate of bringing new drugs to market. One promising solution lies in the convergence of pharmacy science and engineering, particularly in computational drug discovery. Converging Pharmacy Science and Engineering in Computational Drug Discovery presents a comprehensive solution to these challenges by exploring the transformative synergy between pharmacy science and engineering. This book demonstrates how researchers can expedite the identification and development of novel therapeutic compounds by harnessing the power of computational approaches, such as sophisticated algorithms and modeling techniques. Through interdisciplinary collaboration, pharmacy scientists and engineers can revolutionize drug discovery, paving the way for more efficient and effective treatments. This book is an invaluable resource for pharmaceutical scientists, researchers, and engineers seeking to enhance their understanding of computational drug discovery. This book inspires future innovations by showcasing cutting-edge methodologies and innovative research at the intersection of pharmacy science and engineering. It contributes to the ongoing evolution of pharmaceutical research. It offers practical insights and solutions that will shape the future of drug discovery, making it essential reading for anyone involved in the pharmaceutical industry.
Text Book Of Computer Aided Drug Design
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Author : Valapa Anusha, Lalbihari Barik, Prashant Gupta, Dr Pichika Mallikarjuna Rao, Mak Kit-Kay
language : en
Publisher: Shashwat Publication
Release Date : 2025-05-30
Text Book Of Computer Aided Drug Design written by Valapa Anusha, Lalbihari Barik, Prashant Gupta, Dr Pichika Mallikarjuna Rao, Mak Kit-Kay and has been published by Shashwat Publication this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-05-30 with Fiction categories.
The Text Book of Computer Aided Drug Design is a comprehensive guide covering modern techniques used in computational drug discovery. It begins with an introduction to Computer Aided Drug Design (CADD), highlighting its history, fundamental principles, and wide-ranging applications. The book then delves into Quantitative Structure-Activity Relationships (QSAR), explaining basics, the evolution of QSAR methodologies, and the importance of physicochemical parameters like electronic, lipophilicity, and steric effects. Both experimental and theoretical approaches for parameter determination are detailed. Further, it elaborates on Hansch and Free Wilson analysis, deriving 2D-QSAR equations, and advanced 3D-QSAR approaches along with contour map interpretation. A dedicated section discusses the crucial role of molecular modeling and quantum mechanics in drug design. It contrasts global minimum energy conformations with bioactive conformations and thoroughly explains rigid, flexible, and extra-precision molecular docking techniques. The text also explores enzyme targets such as DHFR, HMG-CoA reductase, HIV protease, and cholinesterases, emphasizing the design of inhibitors. Another highlight is the prediction of ADMET properties essential for successful drug candidates. De novo drug design is explored with focus on receptor/enzyme interactions, cavity predictions, and fragment-based approaches. Techniques like homology modeling and generation of 3D protein structures are covered to support structure-based drug design. The final chapters are dedicated to pharmacophore mapping and virtual screening methods. Readers learn about pharmacophore identification, conformational search techniques, in silico drug design strategies, and both similarity-based and structure-based virtual screening approaches. Rich in theory and practical approaches, this book serves as an essential resource for pharmacy, medicinal chemistry, and computational biology students. It bridges fundamental concepts with advanced drug discovery techniques. It is ideal for both beginners seeking a strong foundation and researchers aiming for advanced applications. Comprehensive examples, models, and updated techniques make it highly relevant to current pharmaceutical research and industry needs.
Biochemical And Molecular Pharmacology In Drug Discovery
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Author : Mithun Rudrapal
language : en
Publisher: Elsevier
Release Date : 2024-06-26
Biochemical And Molecular Pharmacology In Drug Discovery written by Mithun Rudrapal and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-06-26 with Medical categories.
Biochemical and Molecular Pharmacology in Drug Discovery comprises fundamental biochemical and molecular aspects of drug discovery and basic understanding of modern drug discovery approaches along with certain key topics related to molecular pharmacology of drugs and therapeutics. Molecular pharmacology has gained significant momentum among researchers, scientists, and academicians because of its increasing interest in drug discovery research across the globe. Molecular pharmacology involves a fundamental understanding of drug actions at the molecular level with the help of several tools and techniques of biochemical and molecular biology. It explains the phenomena of drug-target interactions considering different biochemical systems and cellular strategies. With the advent of technologies, current advances and research trends move toward molecular and/or target-based drug design and discovery. Through this book, readers will be able to gain skills and knowledge with a thorough understanding of the subject of biochemical and molecular pharmacology, in a comprehensive and systematic manner with special reference to recent advances in drug discovery research. - Highlights the fundamentals of biochemical and molecular aspects, with reference to drug discovery research - Depicts modern drug discovery approaches such as reverse pharmacology, drug repositioning, and CADD in the context of current research updates - Summarizes recent developments in the molecular pharmacology of novel drugs/ therapeutic molecules
Frontiers In Anti Infective Drug Discovery
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Author : Atta-ur- Rahman
language : en
Publisher: Bentham Science Publishers
Release Date : 2018-05-31
Frontiers In Anti Infective Drug Discovery written by Atta-ur- Rahman and has been published by Bentham Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-05-31 with Medical categories.
This book series brings updated reviews to readers interested in advances in the development of anti-infective drug design and discovery. The scope of the book series covers a range of topics including rational drug design and drug discovery, medicinal chemistry, in-silico drug design, combinatorial chemistry, high-throughput screening, drug targets, recent important patents, and structure-activity relationships. Frontiers in Anti-Infective Drug Discovery is a valuable resource for pharmaceutical scientists and post-graduate students seeking updated and critically important information for developing clinical trials and devising research plans in this field. The seventh volume of this series features 7 chapters that cover the following topics: - Gut micriobiota and gastrointestinal cancer - Dengue virus infections - Synergistic antibiotic drug interactions - Molecular modeling of antibacterial drugs - Nucleic acid aptamers as anti-infective agents - Fungal multidrug resistance - The role of hydrogen sulfide in infections.
Principles Of Genetics And Molecular Epidemiology
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Author : Juan Carlos Gomez-Verjan
language : en
Publisher: Springer Nature
Release Date : 2022-01-28
Principles Of Genetics And Molecular Epidemiology written by Juan Carlos Gomez-Verjan and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-01-28 with Science categories.
This book covers some of the most novel genetic and genomic concepts in epidemiology, such as geospatial statistics and systems biology from a clinical point of view by explaining molecular applications with accessible human studies. Featuring a comprehensive table of contents, it includes chapters from genomics and epidemiology surveillance to transcriptomics and alternative splicing principles. Across 17 well-organized chapters, this book meets attempt to explain easily to clinicians and students with basic principles of the genetics, genomics, molecular biology and its applications to epidemiology and public health. The text is distinct from other literature on the market because it covers useful genomic tools applied in epidemiology for clinicians who may not be experts in this branch of health science. Principles of Genetics and Molecular Epidemiology demystifies the idea that biomedicine is far from being applied in both epidemiology and clinical practice.
Traditional Resources And Tools For Modern Drug Discovery
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Author : Anupam Das Talukdar
language : en
Publisher: Springer Nature
Release Date : 2024-09-27
Traditional Resources And Tools For Modern Drug Discovery written by Anupam Das Talukdar and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-09-27 with Medical categories.
This book provides perspectives on the combinatorial approach of plant-based compounds for drug discovery to achieve better disease-curing outcomes introducing the evolution of ethnobotany and traditional medicine in modern drug development. It covers the biotechnological interventions for the identification and screening of compounds and their optimization to enhance affinity, selectivity, bioavailability, and metabolic stability. While overviewing how essential compounds are successfully identified from herbal/ medicinal plants and utilized in the form of effective drugs which eventually have helped in combating long-term diseases in humans, the book also provides a better understanding of how infection and the diseases caused are regulated at the molecular and physiological stages. The book also highlights the importance of bioactive compounds in modern drug discovery and the perspectives for a potential industrial application. The chapters are developed by eminent subject experts with due care and clarity and cover an up-to-date literature review with relevant illustrations. The book would cater to the needs of undergraduate and graduate students, researchers, and scientists, and may attract the attention of pharmaceutical companies/industrialists and health policymakers.
Methods And Algorithms For Molecular Docking Based Drug Design And Discovery
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Author : Dastmalchi, Siavoush
language : en
Publisher: IGI Global
Release Date : 2016-05-03
Methods And Algorithms For Molecular Docking Based Drug Design And Discovery written by Dastmalchi, Siavoush and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-05-03 with Medical categories.
The role of technology in the medical field has resulted in significant developments within the pharmaceutical industry. Computational approaches have emerged as a crucial method in further advancing drug design and development. Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery presents emerging research on the application of computer-assisted design methods for drugs, emphasizing the benefits and improvements that molecular docking has caused within the pharmaceutical industry. Focusing on validation methods, search algorithms, and scoring functions, this book is a pivotal resource for professionals, researchers, students, and practitioners in the field of theoretical and computational chemistry.
Computational Drug Discovery And Design
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Author : Mohini Gore
language : en
Publisher: Springer Nature
Release Date : 2023-09-07
Computational Drug Discovery And Design written by Mohini Gore and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-09-07 with Medical categories.
This second edition provides new and updated methods and techniques for identification of drug target, binding sites prediction, high- throughput virtual screening, lead discovery and optimization, conformational sampling, prediction of pharmacokinetic properties using computer-based methodologies. Chapters also focus on the application of the latest artificial intelligence technologies for computer aided drug discovery. Written in the format of the highly successful Methods in Molecular Biology series, each chapter includes an introduction to the topic, lists necessary methods, includes tips on troubleshooting and known pitfalls, and step-by-step, readily reproducible protocols. Authoritative and cutting-edge, Computational Drug Discovery and Design, Second Edition aims to effectively utilize computational methodologies in discovery and design of novel drugs.