Computational Methods In Drug Design
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Computational Methods For Rational Drug Design
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Author : Mithun Rudrapal
language : en
Publisher: John Wiley & Sons
Release Date : 2025-02-05
Computational Methods For Rational Drug Design written by Mithun Rudrapal and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-02-05 with Science categories.
Comprehensive resource covering computational tools and techniques for the development of cost-effective drugs to combat diseases, with specific disease examples Computational Methods for Rational Drug Design covers the tools and techniques of drug design with applications to the discovery of small molecule-based therapeutics, detailing methodologies and practical applications and addressing the challenges of techniques like AI/ML and drug design for unknown receptor structures. Divided into 23 chapters, the contributors address various cutting-edge areas of therapeutic importance such as neurodegenerative disorders, cancer, multi-drug resistant bacterial infections, inflammatory diseases, and viral infections. Edited by a highly qualified academic with significant research contributions to the field, Computational Methods for Rational Drug Design explores topics including: Computer-assisted methods and tools for structure- and ligand-based drug design, virtual screening and lead discovery, and ADMET and physicochemical assessments In silico and pharmacophore modeling, fragment-based design, de novo drug design and scaffold hopping, network-based methods and drug discovery Rational design of natural products, peptides, enzyme inhibitors, drugs for neurodegenerative disorders, anti-inflammatory therapeutics, antibacterials for multi-drug resistant infections, and antiviral and anticancer therapeutics Protac and protide strategies in drug design, intrinsically disordered proteins (IDPs) in drug discovery and lung cancer treatment through ALK receptor-targeted drug metabolism and pharmacokinetics Helping readers seamlessly navigate the challenges of drug design, Computational Methods for Rational Drug Design is an essential reference for pharmaceutical and medicinal chemists, biochemists, pharmacologists, and phytochemists, along with molecular modeling and computational drug discovery professionals.
Computational Methods In Drug Design
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Author :
language : en
Publisher:
Release Date : 1993
Computational Methods In Drug 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 1993 with Drugs categories.
In Silico Medicinal Chemistry
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Author : Nathan Brown
language : en
Publisher: Royal Society of Chemistry
Release Date : 2015-10-30
In Silico Medicinal Chemistry written by Nathan Brown and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-10-30 with Science categories.
Covering computational tools in drug design using techniques from chemoinformatics, molecular modelling and computational chemistry, this book explores these methodologies and applications of in silico medicinal chemistry. The first part of the book covers molecular representation methods in computing in terms of chemical structure, together with guides on common structure file formats. The second part examines commonly used classes of molecular descriptors. The third part provides a guide to statistical learning methods using chemical structure data, covering topics such as similarity searching, clustering and diversity selection, virtual library design, ligand docking and de novo design. The final part of the book summarises the application of methods to the different stages of drug discovery, from target ID, through hit finding and hit-to-lead, to lead optimisation. This book is a practical introduction to the subject for researchers new to the fields of chemoinformatics, molecular modelling and computational chemistry.
Computational And Structural Approaches To Drug Discovery
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Author : Robert Stroud
language : en
Publisher: Royal Society of Chemistry
Release Date : 2007-10-31
Computational And Structural Approaches To Drug Discovery written by Robert Stroud and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-10-31 with Science categories.
Computational methods impact all aspects of modern drug discovery and most notably these methods move rapidly from academic exercises to becoming drugs in clinical trials... This insightful book represents the experience and understanding of the global experts in the field and spotlights both the structural and medicinal chemistry aspects of drug design. The need to 'encode' the factors that determine adsorption, distribution, metabolism, excretion and toxicology are explored, as they remain the critical issues in this area of research. This indispensable resource provides the reader with: *A rich understanding of modern approaches to docking *A comparison and critical evaluation of state-of-the-art methods *Details on harnessing computational methods for both analysis and prediction *An insight into prediction potencies and protocols for unbiased evaluations of docking and scoring algorithms *Critical reviews of current fragment based methods with perceptive applications to kinases Addressing a wide range of uses of protein structures for drug discovery the Editors have created an essential reference for professionals in the pharmaceutical industry and moreover an indispensable core text for all graduate level courses covering molecular interactions and drug discovery.
Computational Drug Discovery
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Author : Vasanthanathan Poongavanam
language : en
Publisher: John Wiley & Sons
Release Date : 2024-01-19
Computational Drug Discovery written by Vasanthanathan Poongavanam and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-01-19 with Science categories.
Computational Drug Discovery A comprehensive resource that explains a wide array of computational technologies and methods driving innovation in drug discovery Computational Drug Discovery: Methods and Applications (2 volume set) covers a wide range of cutting-edge computational technologies and computational chemistry methods that are transforming drug discovery. The book delves into recent advances, particularly focusing on artificial intelligence (AI) and its application for protein structure prediction, AI-enabled virtual screening, and generative modeling for compound design. Additionally, it covers key technological advancements in computing such as quantum and cloud computing that are driving innovations in drug discovery. Furthermore, dedicated chapters that addresses the recent trends in the field of computer aided drug design, including ultra-large-scale virtual screening for hit identification, computational strategies for designing new therapeutic modalities like PROTACs and covalent inhibitors that target residues beyond cysteine are also presented. To offer the most up-to-date information on computational methods utilized in Computational Drug Discovery, it covers chapters highlighting the use of molecular dynamics and other related methods, application of QM and QM/MM methods in computational drug design, and techniques for navigating and visualizing the chemical space, as well as leveraging big data to drive drug discovery efforts. The book is thoughtfully organized into eight thematic sections, each focusing on a specific computational method or technology applied to drug discovery. Authored by renowned experts from academia, pharmaceutical industry, and major drug discovery software providers, it offers an overview of the latest advances in computational drug discovery. Key topics covered in the book include: Application of molecular dynamics simulations and related approaches in drug discovery The application of QM, hybrid approaches such as QM/MM, and fragment molecular orbital framework for understanding protein-ligand interactions Adoption of artificial intelligence in pre-clinical drug discovery, encompassing protein structure prediction, generative modeling for de novo design, and virtual screening. Techniques for navigating and visualizing the chemical space, along with harnessing big data to drive drug discovery efforts. Methods for performing ultra-large-scale virtual screening for hit identification. Computational strategies for designing new therapeutic models, including PROTACs and molecular glues. In silico ADMET approaches for predicting a variety of pharmacokinetic and physicochemical endpoints. The role of computing technologies like quantum computing and cloud computing in accelerating drug discovery This book will provide readers an overview of the latest advancements in Computational Drug Discovery and serve as a valuable resource for professionals engaged in drug discovery.
Medicinal Chemistry Computational Methods To Support Drug Design
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Author : Holly Lambert
language : en
Publisher: American Medical Publishers
Release Date : 2023-09-19
Medicinal Chemistry Computational Methods To Support Drug Design written by Holly Lambert and has been published by American Medical Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-09-19 with Medical categories.
Medicinal chemistry is the study of molecular aspects of drug actions. It encompasses molecules, their structures, designs, and their pharmacological activities. A molecule's potency is determined by its structure. The structural activity relationship is a sub-branch of medicinal chemistry that estimates a molecule's potential to display any pharmacological activity. Computational methods play a significant role in the development of molecules that are therapeutically significant. These methods can be categorized into ligand-based and structure-based methods. Ligand-based methods make use of ligand information for the prediction of activity based on the similarities and dissimilarities compared to previously known active ligands. Generally utilized ligand-based methods include quantitative structure-activity relationships, molecular descriptors, and ligand-based pharmacophores. These methods are analogous towards high-throughput screening, where information regarding ligand and target structure both is important. Structure-based methods include ligand design methods, pharmacophore, and ligand docking. This book contains some path-breaking studies in the field of medicinal chemistry. It will provide interesting topics for research on the computational methods for drug design, which interested readers can take up. This book will serve as a reference source for a broad spectrum of readers.
Computer Aided Drug Design Cadd From Ligand Based Methods To Structure Based Approaches
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Author : Mithun Rudrapal
language : en
Publisher: Elsevier
Release Date : 2022-05-26
Computer Aided Drug Design Cadd From Ligand Based Methods To Structure Based Approaches 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 2022-05-26 with Science categories.
Computer-Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches outlines the basic theoretical principles, methodologies and applications of different fundamental and advanced CADD approaches and techniques. Including information on current protocols as well as recent developments in the computational methods, tools and techniques used for rational drug design, the book explains the fundamental aspects of CADD, combining this with a practical understanding of the various in silico approaches used in modern drug discovery processes to assess the field in a comprehensive and systematic manner. Providing up-to-date, information and guidance for scientists, researchers, students and teachers, the book helps readers address specific academic and research related problems using illustrative explanations, examples and case studies, which are systematically reviewed. - Highlights in silico approaches to drug design and discovery using computational tools and techniques - Details ligand-based and structure-based drug design in a comprehensive and systematic approach - Summarizes recent developments in computational drug design strategy as novel approaches of rational drug designing
Drug Design Strategies
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Author : Lee Banting
language : en
Publisher: Royal Society of Chemistry
Release Date : 2012
Drug Design Strategies written by Lee Banting and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with Medical categories.
This book, aimed at academics, industrialists and post-graduates, documents the latest research into computer aided drug design.
Novel Computational Methods For Drug Design
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Author : Sung-Sau So
language : en
Publisher:
Release Date : 1998
Novel Computational Methods For Drug Design written by Sung-Sau So and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with Computer-aided design categories.
Computational Drug Design
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Author : D. C. Young
language : en
Publisher: John Wiley & Sons
Release Date : 2009-01-28
Computational Drug Design written by D. C. Young and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-01-28 with Science categories.
Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.