Computational Methods In 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.
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.
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.
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.
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
Application Of Computational Techniques In Pharmacy And Medicine
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Author : Leonid Gorb
language : en
Publisher: Springer
Release Date : 2014-11-07
Application Of Computational Techniques In Pharmacy And Medicine written by Leonid Gorb and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-11-07 with Science categories.
The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is provided. The book features computational techniques such as quantum-chemical and molecular dynamic approaches and quantitative structure–activity relationships. The initial chapters describe the state-of-the art research on the computational investigations in molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations as well as the results of the QSAR studies which now are the most popular in predicting drugs’ efficiency. The last chapters describe combined computational and experimental investigations.
In Silico Drug Discovery And Design
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Author : Claudio N. Cavasotto
language : en
Publisher: CRC Press
Release Date : 2015-08-06
In Silico Drug Discovery And Design written by Claudio N. Cavasotto and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-08-06 with Medical categories.
In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications provides a comprehensive, unified, and in-depth overview of the current methodological strategies in computer-aided drug discovery and design. Its main aims are to introduce the theoretical framework and algorithms, discuss the range of validity, strengths and limita
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.
Design Of Hybrid Molecules For Drug Development
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Author : Michael Decker
language : en
Publisher: Elsevier
Release Date : 2017-04-11
Design Of Hybrid Molecules For Drug Development written by Michael Decker and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-04-11 with Science categories.
Design of Hybrid Molecules for Drug Development reviews the principles, advantages, and limitations involved with designing these groundbreaking compounds. Beginning with an introduction to hybrid molecule design and background as to their need, the book goes on to explore a range of important hybrids, with hybrids containing natural products, molecules containing NO- and H2S-donors, dual-acting compounds acting as receptor ligands and enzyme inhibitors, and the design of photoresponsive drugs all discussed. Drawing on practical case studies, the hybridization of molecules for development as treatments for a number of key diseases is then outlined, including the design of hybrids for Alzheimer's, cancer, and malaria. With its cutting-edge reviews of breaking developments in this exciting field, the book offers a novel approach for all those working in the design, development, and administration of drugs for a range of debilitating disorders.
Drug Design
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Author : Gerhard Klebe
language : en
Publisher: Springer
Release Date : 2013-07-10
Drug Design written by Gerhard Klebe and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-07-10 with Medical categories.
Unique work on structure-based drug design, covering multiple aspects of drug discovery and development. Fully colored, many images, computer animations of 3D structures (these only in electronic form). Makes the spatial aspects of interacting molecules clear to the reader, covers multiple applications and methods in drug design. Structures by mode of action, no therapeutic areas. Of high relevance for academia and industrial research. Focus on gene technology in drug design, omics-technologies computational methods experimental techniques of structure determination multiple examples on mode of action of current drugs, ADME-tox properties in drug development, QSAR methods, combinatorial chemistry, biologicals, ribosome, targeting protein-protein interfaces.