Molecular Docking for Computer Aided Drug Design Book

Molecular Docking for Computer Aided Drug Design


  • Author : S. Mohane Coumar
  • Publisher : Academic Press
  • Release Date : 2021-02-17
  • Genre: Medical
  • Pages : 520
  • ISBN 10 : 9780128223130

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Molecular Docking for Computer Aided Drug Design Excerpt :

Molecular Docking for Computer-Aided Drug Design: Fundamentals, Techniques, Resources and Applications offers in-depth coverage on the use of molecular docking for drug design. The book is divided into three main sections that cover basic techniques, tools, web servers and applications. It is an essential reference for students and researchers involved in drug design and discovery. Covers the latest information and state-of-the-art trends in structure-based drug design methodologies Includes case studies that complement learning Consolidates fundamental concepts and current practice of molecular docking into one convenient resource

Molecular Docking for Computer Aided Drug Design Book

Molecular Docking for Computer Aided Drug Design


  • Author : Mohane S. Coumar
  • Publisher : Academic Press
  • Release Date : 2021-03-04
  • Genre: Medical
  • Pages : 520
  • ISBN 10 : 9780128223123

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Molecular Docking for Computer Aided Drug Design Excerpt :

Molecular Docking for Computer-Aided Drug Design: Fundamentals, Techniques, Resources and Applications offers in-depth coverage on the use of molecular docking for drug design. The book is divided into three main sections that cover basic techniques, tools, web servers and applications. It is an essential reference for students and researchers involved in drug design and discovery. Covers the latest information and state-of-the-art trends in structure-based drug design methodologies Includes case studies that complement learning Consolidates fundamental concepts and current practice of molecular docking into one convenient resource

Applied Case Studies and Solutions in Molecular Docking Based Drug Design Book

Applied Case Studies and Solutions in Molecular Docking Based Drug Design


  • Author : Dastmalchi, Siavoush
  • Publisher : IGI Global
  • Release Date : 2016-05-11
  • Genre: Medical
  • Pages : 367
  • ISBN 10 : 9781522503637

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Applied Case Studies and Solutions in Molecular Docking Based Drug Design 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.

Computer Aided Drug Design Book

Computer Aided Drug Design


  • Author : Dev Bukhsh Singh
  • Publisher : Springer Nature
  • Release Date : 2020-10-09
  • Genre: Medical
  • Pages : 306
  • ISBN 10 : 9789811568152

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Computer Aided Drug Design Excerpt :

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.

Methods and Algorithms for Molecular Docking Based Drug Design and Discovery Book
Score: 5
From 1 Ratings

Methods and Algorithms for Molecular Docking Based Drug Design and Discovery


  • Author : Dastmalchi, Siavoush
  • Publisher : IGI Global
  • Release Date : 2016-05-03
  • Genre: Medical
  • Pages : 456
  • ISBN 10 : 9781522501169

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Methods and Algorithms for Molecular Docking Based Drug Design and Discovery 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.

Drug Discovery and Development Book

Drug Discovery and Development


  • Author : Vishwanath Gaitonde
  • Publisher : BoD – Books on Demand
  • Release Date : 2020-03-11
  • Genre: Medical
  • Pages : 166
  • ISBN 10 : 9781789239751

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Drug Discovery and Development 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.

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design Book

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design


  • Author : Om Silakari
  • Publisher : Academic Press
  • Release Date : 2020-11-05
  • Genre: Business & Economics
  • Pages : 396
  • ISBN 10 : 9780128205471

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Concepts and Experimental Protocols of Modelling and Informatics in Drug Design Excerpt :

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design discusses each experimental protocol utilized in the field of bioinformatics, focusing especially on computer modeling for drug development. It helps the user in understanding the field of computer-aided molecular modeling (CAMM) by presenting solved exercises and examples. The book discusses topics such as fundamentals of molecular modeling, QSAR model generation, protein databases and how to use them to select and analyze protein structure, and pharmacophore modeling for drug targets. Additionally, it discusses data retrieval system, molecular surfaces, and freeware and online servers. The book is a valuable source for graduate students and researchers on bioinformatics, molecular modeling, biotechnology and several members of biomedical field who need to understand more about computer-aided molecular modeling. Presents exercises with solutions to aid readers in validating their own protocol Brings a thorough interpretation of results of each exercise to help readers compare them to their own study Explains each parameter utilized in the algorithms to help readers understand and manipulate various features of molecules and target protein to design their study

Molecular Docking and Molecular Dynamics Book

Molecular Docking and Molecular Dynamics


  • Author : Amalia Stefaniu
  • Publisher : BoD – Books on Demand
  • Release Date : 2019-12-18
  • Genre: Medical
  • Pages : 102
  • ISBN 10 : 9781789840919

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Molecular Docking and Molecular Dynamics Excerpt :

This book clearly explains the principles of in silico tools of molecular docking and molecular dynamics. It provides examples of algorithms and procedures proposed by different software programs for visualizing and identifying potential interactions in complexes of biochemical interest. The book is structured in six chapters, each of which discusses different molecular simulation methodologies and provides concrete examples of complexes interactions. In each chapter authors give an overview of the treated subject, a description of the methodologies used, and a discussion of the results. The authors describe computational ways to achieve a rational design of bioactive compounds with various therapeutic applications, including antitumoral agents, antitubercular drugs, nonsteroidal anti-inflammatory drugs, and radiopharmaceuticals.

Computer Aided Drug Discovery Book

Computer Aided Drug Discovery


  • Author : Wei Zhang
  • Publisher : Humana Press
  • Release Date : 2016-06-07
  • Genre: Medical
  • Pages : 305
  • ISBN 10 : 1493935194

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Computer Aided Drug Discovery Excerpt :

This detailed volume examines computer-aided drug discovery (CADD), a crucial component of modern drug discovery programs that is widely utilized to identity and optimize bioactive compounds for the development of new drugs. With a focus on the methods that are commonly used in the early stage of drug discovery, chapters explore computer simulation, structure prediction, conformational sampling, binding site mapping, docking and scoring, in silico screening, and fragment-based drug design. In addition to the state-of-the-art theoretical concept, this book also includes step-by-step, readily reproducible computational protocols as well as examples of various CADD strategies. The limitations and potential pitfalls of different computational methods are discussed by experts, and tips and advice for their applications are suggested. Practical and thorough, Computer-Aided Drug Discovery serves as an ideal addition to the Methods in Pharmacology and Toxicology series, guiding researchers toward their lab’s goals with this exciting and versatile technology.

Guidebook on Molecular Modeling in Drug Design Book
Score: 4
From 1 Ratings

Guidebook on Molecular Modeling in Drug Design


  • Author : N. Claude Cohen
  • Publisher : Gulf Professional Publishing
  • Release Date : 1996-04-26
  • Genre: Computers
  • Pages : 386
  • ISBN 10 : 012178245X

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Guidebook on Molecular Modeling in Drug Design Excerpt :

The molecular modeling perspective in drug design. (N. Calude Cohen). Molecular graphics and modeling: tools of the trade. (Roderick E. Hubbard). Molecular modeling of small molecules. (Tamara Gund). Computer assisted new lead design. (Akiko Itai, Miho Yamada Mizutani, Yoshihiko Nishibata, and Nubuo Tomioka). Experimental techniques and data banks. (John P. Priestle and C. Gregory Paris). Computer-assisted drug discovery. (Peter Gund, Gerald Maggiora, and James P. Snyder). Modeling drug-receptor interactions. (Konrad F. Koehler, Shashidhar N. Rao, and James P. Snyder). Glossary of terminology. (J. P. Tollenaere).

Recent Advances in Computer Aided Drug Designing Book

Recent Advances in Computer Aided Drug Designing


  • Author : Ashutosh Mani
  • Publisher : Unknown
  • Release Date : 2021
  • Genre: Computer-aided design
  • Pages : 0
  • ISBN 10 : 1536197394

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Recent Advances in Computer Aided Drug Designing Excerpt :

We are extremely happy to introduce our new book, Recent Advances in Computer Aided Drug Designing. While interacting with many researchers in the field of biotechnology and allied sciences, we felt that there was need for a book that could easily bridge the gap between in silico methods applied in structural bioinformatics for drug designing and wet lab workers. Today, when computational skills in biology and biomedical research are in high demand, this book presents updated content for methods and tools applicable in modern computer-aided drug designing. Researchers are pouring knowledge into databases that are publicly available and laboratories across the globe are accessing this information for analysis and further investigation. There is a battery of data scientists involved in development and maintenance of online databases. Alongside them, there is another class of programmers and scientists involved in development of software tools for analysis of this data. Modern tools based on machine learning are available to provide accuracy and efficiency with speedy analysis of biological and biomedical data. In many cases, analysis of readily available biological data helps to decide future directions for laboratory work. Indications obtained from such analytics save time and resources which could be very crucial in general. Publicly available protein three-dimensional structure and drug databank libraries have facilitated the drug discovery process. Millions of drugs can be screened in a few hours by using virtual screening tools. Molecular viewing tools can be used to visualize macromolecules and their interactions with drugs. Findings from such studies are being used to validate results directly in laboratories.Efforts have been made to cover all areas relevant for computer-aided drug designing to allow this book to serve as a standard reference book and meet the requirements of graduate students and researchers working in drug design and structural bioinformatic

Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design Book

Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design


  • Author : Sanjeev Kumar Singh
  • Publisher : Springer Nature
  • Release Date : 2021-02-02
  • Genre: Science
  • Pages : 333
  • ISBN 10 : 9789811589362

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Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design Excerpt :

This book presents various computer-aided drug discovery methods for the design and development of ligand and structure-based drug molecules. A wide variety of computational approaches are now being used in various stages of drug discovery and development, as well as in clinical studies. Yet, despite the rapid advances in computer software and hardware, combined with the exponential growth in the available biological information, there are many challenges that still need to be addressed, as this book shows. In turn, it shares valuable insights into receptor-ligand interactions in connection with various biological functions and human diseases. The book discusses a wide range of phylogenetic methods and highlights the applications of Molecular Dynamics Simulation in the drug discovery process. It also explores the application of quantum mechanics in order to provide better accuracy when calculating protein-ligand binding interactions and predicting binding affinities. In closing, the book provides illustrative descriptions of major challenges associated with computer-aided drug discovery for the development of therapeutic drugs. Given its scope, it offers a valuable asset for life sciences researchers, medicinal chemists and bioinformaticians looking for the latest information on computer-aided methodologies for drug development, together with their applications in drug discovery.

Chemical Genomics Book

Chemical Genomics


  • Author : Haian Fu
  • Publisher : Cambridge University Press
  • Release Date : 2012-02-13
  • Genre: Science
  • Pages : 344
  • ISBN 10 : 9781107377585

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Chemical Genomics Excerpt :

Advances in chemistry, biology and genomics coupled with laboratory automation and computational technologies have led to the rapid emergence of the multidisciplinary field of chemical genomics. This edited text, with contributions from experts in the field, discusses the new techniques and applications that help further the study of chemical genomics. The beginning chapters provide an overview of the basic principles of chemical biology and chemical genomics. This is followed by a technical section that describes the sources of small-molecule chemicals; the basics of high-throughput screening technologies; and various bioassays for biochemical-, cellular- and organism-based screens. The final chapters connect the chemical genomics field with personalized medicine and the druggable genome for future discovery of new therapeutics. This book will be valuable to researchers, professionals and graduate students in many fields, including biology, biomedicine and chemistry.

Computation in BioInformatics Book

Computation in BioInformatics


  • Author : S. Balamurugan
  • Publisher : John Wiley & Sons
  • Release Date : 2021-10-19
  • Genre: Computers
  • Pages : 354
  • ISBN 10 : 9781119654711

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Computation in BioInformatics Excerpt :

COMPUTATION IN BIOINFORMATICS Bioinformatics is a platform between the biology and information technology and this book provides readers with an understanding of the use of bioinformatics tools in new drug design. The discovery of new solutions to pandemics is facilitated through the use of promising bioinformatics techniques and integrated approaches. This book covers a broad spectrum of the bioinformatics field, starting with the basic principles, concepts, and application areas. Also covered is the role of bioinformatics in drug design and discovery, including aspects of molecular modeling. Some of the chapters provide detailed information on bioinformatics related topics, such as silicon design, protein modeling, DNA microarray analysis, DNA-RNA barcoding, and gene sequencing, all of which are currently needed in the industry. Also included are specialized topics, such as bioinformatics in cancer detection, genomics, and proteomics. Moreover, a few chapters explain highly advanced topics, like machine learning and covalent approaches to drug design and discovery, all of which are significant in pharma and biotech research and development. Audience Researchers and engineers in computation biology, information technology, bioinformatics, drug design, biotechnology, pharmaceutical sciences.

Computational Drug Discovery and Design Book

Computational Drug Discovery and Design


  • Author : Mohini Gore
  • Publisher : Humana Press
  • Release Date : 2018-03-29
  • Genre: Medical
  • Pages : 488
  • ISBN 10 : 1493977555

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Computational Drug Discovery and Design Excerpt :

This volume details methods and techniques for identification of drug targets, binding sites prediction, high-throughput virtual screening,and prediction of pharmacokinetic properties using computer based methodologies. Chapters guide readers through techniques of the available computational tools, developing prediction models for drug target prediction and de novo design of ligands, structure based drug designing, fragment-based drug designing, molecular docking, and scoring functions for assessing protein-ligand docking protocols. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials, step-by-step, readily reproducible protocols, and tips on troubleshooting and avoiding known pitfalls. Authoritative and cutting-edge, Computational Drug Discovery and Design aims to provide protocols for the use of bioinformatics tools in drug discovery and design.