Chemoinformatics Approaches To Structure And Ligand Based Drug Design
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Chemoinformatics Approaches To Structure And Ligand Based Drug Design
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Author : Adriano D. Andricopulo
language : en
Publisher: Frontiers Media SA
Release Date : 2019-02-05
Chemoinformatics Approaches To Structure And Ligand Based Drug Design written by Adriano D. Andricopulo and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-02-05 with categories.
Chemoinformatics is paramount to current drug discovery. Structure- and ligand-based drug design strategies have been used to uncover hidden patterns in large amounts of data, and to disclose the molecular aspects underlying ligand-receptor interactions. This Research Topic aims to share with a broad audience the most recent trends in the use of chemoinformatics in drug design. To that end, experts in all areas of drug discovery have made their knowledge available through a series of articles that report state-of-the-art approaches. Readers are provided with outstanding contributions focusing on a wide variety of topics which will be of great value to those interested in the many different and exciting facets of drug design.
Chemoinformatics Approaches To Structure And Ligand Based Drug Design Volume Ii
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Author : Adriano D. Andricopulo
language : en
Publisher: Frontiers Media SA
Release Date : 2022-07-27
Chemoinformatics Approaches To Structure And Ligand Based Drug Design Volume Ii written by Adriano D. Andricopulo and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-07-27 with Science categories.
Chemoinformatics And Bioinformatics In The Pharmaceutical Sciences
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Author : Navneet Sharma
language : en
Publisher: Elsevier
Release Date : 2021-05-21
Chemoinformatics And Bioinformatics In The Pharmaceutical Sciences written by Navneet Sharma and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-05-21 with Business & Economics categories.
Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences brings together two very important fields in pharmaceutical sciences that have been mostly seen as diverging from each other: chemoinformatics and bioinformatics. As developing drugs is an expensive and lengthy process, technology can improve the cost, efficiency and speed at which new drugs can be discovered and tested. This book presents some of the growing advancements of technology in the field of drug development and how the computational approaches explained here can reduce the financial and experimental burden of the drug discovery process. This book will be useful to pharmaceutical science researchers and students who need basic knowledge of computational techniques relevant to their projects. Bioscientists, bioinformaticians, computational scientists, and other stakeholders from industry and academia will also find this book helpful. Provides practical information on how to choose and use appropriate computational tools Presents the wide, intersecting fields of chemo-bio-informatics in an easily-accessible format Explores the fundamentals of the emerging field of chemoinformatics and bioinformatics
Computer Aided Drug Design
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Author : Dev Bukhsh Singh
language : en
Publisher: Springer Nature
Release Date : 2020-10-09
Computer Aided Drug Design written by Dev Bukhsh Singh and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-10-09 with Medical categories.
This book provides up-to-date information on bioinformatics tools for the discovery and development of new drug molecules. It discusses a range of computational applications, including three-dimensional modeling of protein structures, protein-ligand docking, and molecular dynamics simulation of protein-ligand complexes for identifying desirable drug candidates. It also explores computational approaches for identifying potential drug targets and for pharmacophore modeling. Moreover, it presents structure- and ligand-based drug design tools to optimize known drugs and guide the design of new molecules. The book also describes methods for identifying small-molecule binding pockets in proteins, and summarizes the databases used to explore the essential properties of drugs, drug-like small molecules and their targets. In addition, the book highlights various tools to predict the absorption, distribution, metabolism, excretion (ADME) and toxicity (T) of potential drug candidates. Lastly, it reviews in silico tools that can facilitate vaccine design and discusses their limitations.
Target Discovery And Validation
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Author : Alleyn T. Plowright
language : en
Publisher: John Wiley & Sons
Release Date : 2020-02-18
Target Discovery And Validation written by Alleyn T. Plowright 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 2020-02-18 with Medical categories.
The modern drug developers? guide for making informed choices among the diverse target identification methods Target Discovery and Validation: Methods and Strategies for Drug Discovery offers a hands-on review of the modern technologies for drug target identification and validation. With contributions from noted industry and academic experts, the book addresses the most recent chemical, biological, and computational methods. Additionally, the book highlights techologies that are applicable to ?difficult? targets and drugs directed at multiple targets, including chemoproteomics, activity-based protein profiling, pathway mapping, genome-wide association studies, and array-based profiling. Throughout, the authors highlight a range of diverse approaches, and target validation studies reveal how these methods can support academic and drug discovery scientists in their target discovery and validation research. This resource: -Offers a guide to identifying and validating targets, a key enabling technology without which no new drug development is possible -Presents the information needed for choosing the appropriate assay method from the ever-growing range of available options -Provides practical examples from recent drug development projects, e. g. in kinase inhibitor profiling Written for medicinal chemists, pharmaceutical professionals, biochemists, biotechnology professionals, and pharmaceutical chemists, Target Discovery and Validation explores the current methods for the identification and validation of drug targets in one comrpehensive volume. It also includes numerous practical examples.
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
Structural Bioinformatics Applications In Preclinical Drug Discovery Process
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Author : C. Gopi Mohan
language : en
Publisher: Springer
Release Date : 2019-01-10
Structural Bioinformatics Applications In Preclinical Drug Discovery Process written by C. Gopi Mohan and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-01-10 with Science categories.
This book reviews the advances and challenges of structure-based drug design in the preclinical drug discovery process, addressing various diseases, including malaria, tuberculosis and cancer. Written by internationally recognized researchers, this edited book discusses how the application of the various in-silico techniques, such as molecular docking, virtual screening, pharmacophore modeling, molecular dynamics simulations, and residue interaction networks offers insights into pharmacologically active novel molecular entities. It presents a clear concept of the molecular mechanism of different drug targets and explores methods to help understand drug resistance. In addition, it includes chapters dedicated to natural-product- derived medicines, combinatorial drug discovery, the CryoEM technique for structure-based drug design and big data in drug discovery. The book offers an invaluable resource for graduate and postgraduate students, as well as forresearchers in academic and industrial laboratories working in the areas of chemoinformatics, medicinal and pharmaceutical chemistry and pharmacoinformatics.
Applied Chemoinformatics
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Author : Thomas Engel
language : en
Publisher: John Wiley & Sons
Release Date : 2018-04-19
Applied Chemoinformatics written by Thomas Engel 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 2018-04-19 with Science categories.
Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and applications-oriented approach to the topic, providing up-to-date and focused information on the wide range of applications in this exciting field. The authors explain methods and software tools, such that the reader will not only learn the basics but also how to use the different software packages available. Experts describe applications in such different fields as structure-spectra correlations, virtual screening, prediction of active sites, library design, the prediction of the properties of chemicals, the development of new cosmetics products, quality control in food, the design of new materials with improved properties, toxicity modeling, assessment of the risk of chemicals, and the control of chemical processes. The book is aimed at advanced students as well as lectures but also at scientists that want to learn how chemoinformatics could assist them in solving their daily scientific tasks. Together with the corresponding textbook Chemoinformatics - Basic Concepts and Methods (ISBN 9783527331093) on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.
Current Drug Synthesis
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Author : Jie Jack Li
language : en
Publisher: John Wiley & Sons
Release Date : 2022-09-26
Current Drug Synthesis written by Jie Jack Li 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 2022-09-26 with Science categories.
Current Drug Synthesis The latest entry in the widely read Drug Synthesis series In Current Drug Synthesis, accomplished medicinal chemist and researcher Dr. Jie Jack Li and 27 expert coauthors deliver an authoritative and comprehensive discussion of the medicinal chemistry of current drugs, as well as the cutting-edge science involved in their synthesis. The book demystifies the process of modern drug discovery for both industry practitioners and students, while capturing the state-of-the-art techniques used to discover some of the most impactful medicines on the market today. Covering six different disease areas – including infectious disease, cancer, cardiovascular and metabolic disease, the central nervous system, anti-inflammatory disease, and a miscellaneous section – the book explores 18 different drugs before concluding with chapters on computational drug discovery and peptide drugs. Each chapter includes coverage of background material on a relevant drug class or disease indication and key aspects of drug discovery, including structure-activity relationships, pharmacokinetics, drug metabolism, efficacy, and safety. Readers will also find: Thorough introductions to drugs for infectious diseases, including relebactam, vaborbactam, and baloxavir marboxil In-depth treatments of cancer-treating drugs, including darolutamide, venetoclax, and osimertinib Comprehensive explorations of central nervous system drugs, including zuranolone and risdiplam Extensive discussions of computational drug discovery and peptide drugs Perfect for medicinal, organic, synthetic, and process chemists, Current Drug Synthesis will also earn a place in the libraries of research scientists working in lead optimization and process development, as well as graduate students studying organic chemistry, heterocyclic chemistry, or medicinal chemistry.
Computational Approaches In Drug Discovery Development And Systems Pharmacology
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Author : Rupesh Kumar Gautam
language : en
Publisher: Elsevier
Release Date : 2023-02-15
Computational Approaches In Drug Discovery Development And Systems Pharmacology written by Rupesh Kumar Gautam and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-02-15 with Medical categories.
Computational Approaches in Drug Discovery, Development and Systems Pharmacology provides detailed information on the use of computers in advancing pharmacology. Drug discovery and development is an expensive and time-consuming practice, and computer-assisted drug design (CADD) approaches are increasing in popularity in the pharmaceutical industry to accelerate the process. With the help of CADD, scientists can focus on the most capable compounds so that they can minimize the synthetic and biological testing pains. This book examines success stories of CADD in drug discovery, drug development and role of CADD in system pharmacology, additionally including a focus on the role of artificial intelligence (AI) and deep machine learning in pharmacology. Computational Approaches in Drug Discovery, Development and Systems Pharmacology will be useful to researchers and academics working in the area of CADD, pharmacology and Bioinformatics. - Explains computer use in pharmacology using real-life case studies - Provides information about biological activities using computer technology, thus allowing for the possible reduction of the number of animals used for research - Describes the role of AI in pharmacology and applications of CADD in various diseases