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Virtual Screening And Drug Docking
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Book Synopsis Virtual Screening in Drug Discovery by : Juan Alvarez
Download or read book Virtual Screening in Drug Discovery written by Juan Alvarez and published by CRC Press. This book was released on 2005-03-24 with total page 498 pages. Available in PDF, EPUB and Kindle. Book excerpt: Virtual screening can reduce costs and increase hit rates for lead discovery by eliminating the need for robotics, reagent acquisition or production, and compound storage facilities. The increased robustness of computational algorithms and scoring functions, the availability of affordable computational power, and the potential for timely structural
Book Synopsis Virtual Screening for Chemists by : Ishika Saha
Download or read book Virtual Screening for Chemists written by Ishika Saha and published by American Chemical Society. This book was released on 2021-07-30 with total page 126 pages. Available in PDF, EPUB and Kindle. Book excerpt: Virtual Screening for Chemists focuses the discussion on principles underlying the most widely used methods for virtual screening today. References for more technical details have been provided where relevant. The authors have paid special attention to highlighting resources that are readily accessible to the academic community and hope these will facilitate your research aims. Demonstrative workflows have been included at the end of the e-book to allow you to familiarize yourself with the general steps involved in a virtual library screening pipeline. Familiarity with basic python and command line interface may be helpful in these examples, but scripts and execution instructions have been provided to guide you through the entire workflow. The input datasets used in the demonstrative examples are derived from the authors’ in-house virtual library, but the exercises may be adapted to other datasets of the reader’s choice.
Book Synopsis Docking Screens for Drug Discovery by : Walter Filgueira de Azevedo Jr.
Download or read book Docking Screens for Drug Discovery written by Walter Filgueira de Azevedo Jr. and published by Humana. This book was released on 2019-08-27 with total page 286 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on recent developments in docking simulations for target proteins with chapters on specific techniques or applications for docking simulations, including the major docking programs. Additionally, the volume explores the scoring functions developed for the analysis of docking results and to predict ligand-binding affinity as well as the importance of docking simulations for the initial stages of drug discovery. Written for the highly successful Methods in Molecular Biology series, this collection presents the kind of detail and key implementation advice to ensure successful results. Authoritative and practical, Docking Screens for Drug Discovery aims to serve those interested in molecular docking simulation and also in the application of these methodologies for drug discovery.
Book Synopsis Protein Homeostasis Diseases by : Angel L. Pey
Download or read book Protein Homeostasis Diseases written by Angel L. Pey and published by Academic Press. This book was released on 2020-02-13 with total page 452 pages. Available in PDF, EPUB and Kindle. Book excerpt: Protein Homeostasis Diseases: Mechanisms and Novel Therapies offers an interdisciplinary examination of the fundamental aspects, biochemistry and molecular biology of protein homeostasis disease, including the use of natural and pharmacological small molecules to treat common and rare protein homeostasis disorders. Contributions from international experts discuss the biochemical and genetic components of protein homeostasis disorders, the mechanisms by which genetic variants may cause loss-of-function and gain-of-toxic-function, and how natural ligands can restore protein function and homeostasis in genetic diseases. Applied chapters provide guidance on employing high throughput sequencing and screening methodologies to develop pharmacological chaperones and repurpose approved drugs to treat protein homeostasis disorders. - Provides an interdisciplinary examination of protein homeostasis disorders, with an emphasis on treatment strategies employing small natural and pharmacological ligands - Offers applied approaches in employing high throughput sequencing and screening to develop pharmacological chaperones to treat protein homeostasis disease - Gathers expertise from a range of international chapter authors who work across various biological methods and disease specific disciplines of relevance
Book Synopsis Protein-Ligand Interactions by : Holger Gohlke
Download or read book Protein-Ligand Interactions written by Holger Gohlke and published by John Wiley & Sons. This book was released on 2012-05-21 with total page 361 pages. Available in PDF, EPUB and Kindle. Book excerpt: Innovative and forward-looking, this volume focuses on recent achievements in this rapidly progressing field and looks at future potential for development. The first part provides a basic understanding of the factors governing protein-ligand interactions, followed by a comparison of key experimental methods (calorimetry, surface plasmon resonance, NMR) used in generating interaction data. The second half of the book is devoted to insilico methods of modeling and predicting molecular recognition and binding, ranging from first principles-based to approximate ones. Here, as elsewhere in the book, emphasis is placed on novel approaches and recent improvements to established methods. The final part looks at unresolved challenges, and the strategies to address them. With the content relevant for all drug classes and therapeutic fields, this is an inspiring and often-consulted guide to the complexity of protein-ligand interaction modeling and analysis for both novices and experts.
Book Synopsis Computational and Structural Approaches to Drug Discovery by : Robert M. Stroud
Download or read book Computational and Structural Approaches to Drug Discovery written by Robert M. Stroud and published by Royal Society of Chemistry. This book was released on 2008 with total page 171 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 physiological factors of pharmacology, a key area, is explored.
Book Synopsis Data Analysis, Machine Learning and Applications by : Christine Preisach
Download or read book Data Analysis, Machine Learning and Applications written by Christine Preisach and published by Springer Science & Business Media. This book was released on 2008-04-13 with total page 714 pages. Available in PDF, EPUB and Kindle. Book excerpt: Data analysis and machine learning are research areas at the intersection of computer science, artificial intelligence, mathematics and statistics. They cover general methods and techniques that can be applied to a vast set of applications such as web and text mining, marketing, medical science, bioinformatics and business intelligence. This volume contains the revised versions of selected papers in the field of data analysis, machine learning and applications presented during the 31st Annual Conference of the German Classification Society (Gesellschaft für Klassifikation - GfKl). The conference was held at the Albert-Ludwigs-University in Freiburg, Germany, in March 2007.
Book Synopsis Molecular Modeling of Proteins by : Andreas Kukol
Download or read book Molecular Modeling of Proteins written by Andreas Kukol and published by Humana Press. This book was released on 2017-04-30 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Modeling of Proteins, Second Edition provides a theoretical background of various methods available and enables non-specialists to apply methods to their problems by including updated chapters and new material not covered in the first edition. This detailed volume opens by featuring classical and advanced simulation methods as well as methods to set-up complex systems such as lipid membranes and membrane proteins and continues with chapters devoted to the simulation and analysis of conformational changes of proteins, computational methods for protein structure prediction, usage of experimental data in combination with computational techniques, as well as protein-ligand interactions, which are relevant in the drug design process. Written for the highly successful Methods in Molecular Biology series, chapters include thorough introductions, step-by-step instructions and notes on troubleshooting and avoiding common pitfalls. Update-to-date and authoritative, Molecular Modeling of Proteins, Second Edition aims to aid researchers in the physical, chemical and biosciences interested in utilizing this powerful technology.
Book Synopsis Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment by : Kunal Roy
Download or read book Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment written by Kunal Roy and published by Academic Press. This book was released on 2015-03-03 with total page 494 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods. - Includes numerous practical examples related to QSAR methods and applications - Follows the Organization for Economic Co-operation and Development principles for QSAR model development - Discusses related techniques such as structure-based design and the combination of structure- and ligand-based design tools
Book Synopsis Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery by : Dastmalchi, Siavoush
Download or read book Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery written by Dastmalchi, Siavoush and published by IGI Global. This book was released on 2016-05-03 with total page 477 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Drug Discovery and Development by : Vishwanath Gaitonde
Download or read book Drug Discovery and Development written by Vishwanath Gaitonde and published by BoD – Books on Demand. This book was released on 2020-03-11 with total page 166 pages. Available in PDF, EPUB and Kindle. Book excerpt: The process of drug discovery and development is a complex multistage logistics project spanned over 10-15 years with an average budget exceeding 1 billion USD. Starting with target identification and synthesizing anywhere between 10k to 15k synthetic compounds to potentially obtain the final drug that reaches the market involves a complicated maze with multiple inter- and intra-operative fields. Topics described in this book emphasize the progresses in computational applications, pharmacokinetics advances, and molecular modeling developments. In addition the book also contains special topics describing target deorphaning in Mycobacterium tuberculosis, therapy treatment of some rare diseases, and developments in the pediatric drug discovery process.
Book Synopsis Computational Drug Discovery and Design by :
Download or read book Computational Drug Discovery and Design written by and published by . This book was released on 2023 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Structure-Based Drug Design by : Pandi Veerapandian
Download or read book Structure-Based Drug Design written by Pandi Veerapandian and published by Routledge. This book was released on 2018-03-29 with total page 665 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introducing the most recent advances in crystallography, nuclear magnetic resonance, molecular modeling techniques, and computational combinatorial chemistry, this unique, interdisciplinary reference explains the application of three-dimensional structural information in the design of pharmaceutical drugs. Furnishing authoritative analyses by world-renowned experts, Structure-Based Drug Design discusses protein structure-based design in optimizing HIV protease inhibitors and details the biochemical, genetic, and clinical data on HIV-1 reverse transcriptase presents recent results on the high-resolution three-dimensional structure of the catalytic core domain of HIV-1 integrase as a foundation for divergent combination therapy focuses on structure-based design strategies for uncovering receptor antagonists to treat inflammatory diseases demonstrates a systematic approach to the design of inhibitory compounds in cancer treatment reviews current knowledge on the Interleukin-1 (IL-1) system and progress in the development of IL-1 modulators describes the influence of structure-based methods in designing capsid-binding inhibitors for relief of the common cold and much more!
Book Synopsis Ant Colony Optimization by : Marco Dorigo
Download or read book Ant Colony Optimization written by Marco Dorigo and published by MIT Press. This book was released on 2004-06-04 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: An overview of the rapidly growing field of ant colony optimization that describes theoretical findings, the major algorithms, and current applications. The complex social behaviors of ants have been much studied by science, and computer scientists are now finding that these behavior patterns can provide models for solving difficult combinatorial optimization problems. The attempt to develop algorithms inspired by one aspect of ant behavior, the ability to find what computer scientists would call shortest paths, has become the field of ant colony optimization (ACO), the most successful and widely recognized algorithmic technique based on ant behavior. This book presents an overview of this rapidly growing field, from its theoretical inception to practical applications, including descriptions of many available ACO algorithms and their uses. The book first describes the translation of observed ant behavior into working optimization algorithms. The ant colony metaheuristic is then introduced and viewed in the general context of combinatorial optimization. This is followed by a detailed description and guide to all major ACO algorithms and a report on current theoretical findings. The book surveys ACO applications now in use, including routing, assignment, scheduling, subset, machine learning, and bioinformatics problems. AntNet, an ACO algorithm designed for the network routing problem, is described in detail. The authors conclude by summarizing the progress in the field and outlining future research directions. Each chapter ends with bibliographic material, bullet points setting out important ideas covered in the chapter, and exercises. Ant Colony Optimization will be of interest to academic and industry researchers, graduate students, and practitioners who wish to learn how to implement ACO algorithms.
Book Synopsis Chemical Biology by : Jonathan E. Hempel
Download or read book Chemical Biology written by Jonathan E. Hempel and published by Humana. This book was released on 2015-01-24 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume seeks to enable the discovery of tools in chemical biology by providing readers with various techniques ranging from initial chemical genetic screening to target identification. To successfully highlight the essential components of the chemical biology tool discovery process, the book is organizes into four parts that focus on platforms for molecular discovery in in vitro cellular systems, in vivo chemical genetic screening protocols, and methods used to discover functional protein targets. Written in the highly successful Methods of Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step readily reproducible laboratory protocols, and key tips on troubleshooting and avoiding known pitfalls. Practical and informative, Chemical Biology: Methods and Protocols seeks to improve the success rate of the chemical biology field through the dissemination of detailed and experiential knowledge.
Book Synopsis Molecular Docking by : Dimitrios Vlachakis
Download or read book Molecular Docking written by Dimitrios Vlachakis and published by BoD – Books on Demand. This book was released on 2018-07-11 with total page 190 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular docking has always been and will be on the forefront of developments in the eminent field of drug design and medicinal chemistry. At the early days, drug discovery was based on blackboard drawings and expert intuition. However, as times move on, the amount of available information and overall knowledge base that needs to be analyzed cannot be processed manually. This, coupled by the rapid growth in computational infrastructure and processing power, has allowed for the efficient use of molecular docking tools and algorithms to be considered in the greater field of drug discovery. In the postgenomic era, molecular docking has become the key player for the screening of hundreds of thousands of compounds against a repertoire of pharmacological targets.
Book Synopsis Applied Case Studies and Solutions in Molecular Docking-Based Drug Design by : Dastmalchi, Siavoush
Download or read book Applied Case Studies and Solutions in Molecular Docking-Based Drug Design written by Dastmalchi, Siavoush and published by IGI Global. This book was released on 2016-05-11 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt: As the pharmaceutical industry continues to advance, new techniques in drug design are emerging. In order to deliver optimum care to patients, the development of innovative pharmacological techniques has become a widely studied topic. Applied Case Studies and Solutions in Molecular Docking-Based Drug Design is a pivotal reference source for the latest scholarly research on the progress of pharmaceutical design and computational approaches in the field of molecular docking. Highlighting innovative research perspectives and real-world applications, this book is ideally designed for professionals, researchers, practitioners, and medical chemists actively involved in computational chemistry and pharmaceutical sciences.
