Computational Drug Design
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Computational Drug Discovery And Design
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Author :
language : en
Publisher:
Release Date : 2023
Computational 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 2023 with Drugs 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.
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.
Molecular Docking For Computer Aided Drug Design
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Author : Mohane S. Coumar
language : en
Publisher: Academic Press
Release Date : 2021-02-17
Molecular Docking For Computer Aided Drug Design written by Mohane S. Coumar and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-02-17 with Medical categories.
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
Biophysical And Computational Tools In Drug Discovery
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Author : Anil Kumar Saxena
language : en
Publisher: Springer Nature
Release Date : 2021-10-18
Biophysical And Computational Tools In Drug Discovery written by Anil Kumar Saxena and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-10-18 with Science categories.
This book reviews recent physicochemical and biophysical techniques applied in drug discovery research, and it outlines the latest advances in computational drug design. Divided into 10 chapters, the book discusses about the role of structural biology in drug discovery, and offers useful application cases of several biophysical and computational methods, including time-resolved fluorometry (TRF) with Förster resonance energy transfer (FRET), X-Ray crystallography, nuclear magnetic resonance spectroscopy, mass spectroscopy, generative machine learning for inverse molecular design, quantum mechanics/molecular mechanics (QM/MM,ONIOM) and quantum molecular dynamics (QMT) methods. Particular attention is given to computational search techniques applied to peptide vaccines using novel mathematical descriptors and structure and ligand-based virtual screening techniques in drug discovery research. Given its scope, the book is a valuable resource for students, researchers and professionals from pharmaceutical industry interested in drug design and discovery.
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.
Quick Guideline For Computational Drug Design Revised Edition
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Author : Sheikh Arslan Sehgal
language : en
Publisher: Bentham Science Publishers
Release Date : 2021-09-16
Quick Guideline For Computational Drug Design Revised Edition written by Sheikh Arslan Sehgal 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 2021-09-16 with Science categories.
Bioinformatics allows researchers to answer biological questions with advanced computational methods which involves the application of statistics and mathematical modeling. Structural bioinformatics enables the prediction and analysis of 3D structures of macromolecules while Computer Aided Drug Designing (CADD) assists scientists to design effective active molecules against diseases. However, the concepts in structural bioinformatics and CADD can be complex to understand for students and educated laymen. This quick guideline is intended as a basic manual for beginner students and instructors involved in bioinformatics and computational chemistry courses. Readers will learn the basics of structural bioinformatics, primary and secondary analysis and prediction, structural visualization, structural analysis and molecular docking. The book provides the reader an easy to read summary of the tools and techniques in structural bioinformatics as well as their limitations. In this revised edition, the authors have updated information in a number of chapters with a specific focus on the section on protein structure visualization and evaluation. Additional information on protein-ligand interaction studies has also been provided in this new edition. Therefore, the book is a useful handbook for aspiring scholars who wish to learn the basic concepts in computational analysis of biomolecules.
Drug Design Principles And Applications
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Author : Abhinav Grover
language : en
Publisher: Springer
Release Date : 2018-12-12
Drug Design Principles And Applications written by Abhinav Grover and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-12-12 with Medical categories.
This book offers an in-depth discussion of the latest strategies in the field of drug design and their applications in various disorders, in order to encourage readers to undertake their own projects.It also includes the contemporary application of drug-designing methodologies to inspire others to further expand the utility of this field in other diseases.It is intended for advanced undergraduate and graduate students, postdocs, researchers, lecturers and professors in bioinformatics, computational biology, medicine, pharmaceutics and other related fields.
In Silico Drug Design
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Author : Kunal Roy
language : en
Publisher: Academic Press
Release Date : 2019-02-12
In Silico Drug Design written by Kunal Roy and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-02-12 with Medical categories.
In Silico Drug Design: Repurposing Techniques and Methodologies explores the application of computational tools that can be utilized for this approach. The book covers theoretical background and methodologies of chem-bioinformatic techniques and network modeling and discusses the various applied strategies to systematically retrieve, integrate and analyze datasets from diverse sources. Other topics include in silico drug design methods, computational workflows for drug repurposing, and network-based in silico screening for drug efficacy. With contributions from experts in the field and the inclusion of practical case studies, this book gives scientists, researchers and R&D professionals in the pharmaceutical industry valuable insights into drug design. - Discusses the theoretical background and methodologies of useful techniques of cheminformatics and bioinformatics that can be applied for drug repurposing - Offers case studies relating to the in silico modeling of FDA-approved drugs for the discovery of antifungal, anticancer, antiplatelet agents, and for drug therapies against diseases - Covers tools and databases that can be utilized to facilitate in silico methods for drug repurposing
Computational Drug Discovery And Design
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Author : Riccardo Baron
language : en
Publisher: Humana Press
Release Date : 2011-12-21
Computational Drug Discovery And Design written by Riccardo Baron and has been published by Humana Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-12-21 with Medical categories.
Due to the rapid and steady growth of available low-cost computer power, the use of computers for discovering and designing new drugs is becoming a central topic in modern molecular biology and medicinal chemistry. In Computational Drug Discovery and Design: Methods and Protocols expert researchers in the field provide key techniques to investigate biomedical applications for drug developments based on computational chemistry. These include methods and techniques from binding sites prediction to the accurate inclusion of solvent and entropic effects, from high-throughput screening of large compound databases to the expanding area of protein-protein inhibition, toward quantitative free-energy approaches in ensemble-based drug design using distributed computing. Written in the highly successful Methods in Molecular BiologyTM series format, chapters include introductions to their respective topics, reference to software and open source analysis tools, step-by-step, readily reproducible computational protocols, and key tips on troubleshooting and avoiding known pitfalls. Thorough and intuitive, Computational Drug Discovery and Design: Methods and Protocols aids scientists in the continuing study of state-of-the-art concepts and computer-based methodologies.