Computational Drug Design

Computational Drug Design Book in PDF, ePub and Kindle version is available to download in english. Read online anytime anywhere directly from your device. Click on the download button below to get a free pdf file of Computational Drug Design book. This book definitely worth reading, it is an incredibly well-written.

Computational Drug Design

D. C. Young
Computational Drug Design Book PDF

Author : D. C. Young
Publisher : John Wiley & Sons
Page : 344 pages
File Size : 43,5 Mb
Release : 2009-01-28
Category : Science
ISBN : 047045184X

Get Book

Computational Drug Design by D. C. Young Pdf

Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.

Computational Drug Discovery and Design

Riccardo Baron
Computational Drug Discovery and Design Book PDF

Author : Riccardo Baron
Publisher : Humana Press
Page : 0 pages
File Size : 51,5 Mb
Release : 2011-12-21
Category : Medical
ISBN : 1617794643

Get Book

Computational Drug Discovery and Design by Riccardo Baron Pdf

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.

Computational Drug Discovery and Design

Mohini Gore,Umesh B. Jagtap
Computational Drug Discovery and Design Book PDF

Author : Mohini Gore,Umesh B. Jagtap
Publisher : Springer Nature
Page : 357 pages
File Size : 40,8 Mb
Release : 2023-10-09
Category : Medical
ISBN : 9781071634417

Get Book

Computational Drug Discovery and Design by Mohini Gore,Umesh B. Jagtap Pdf

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. Authoritative and cutting-edge, Computational Drug Discovery and Design, Second Edition aims to effectively utilize computational methodologies in discovery and design of novel drugs.

Computer-Aided Drug Design

Dev Bukhsh Singh
Computer Aided Drug Design Book PDF

Author : Dev Bukhsh Singh
Publisher : Springer Nature
Page : 308 pages
File Size : 45,5 Mb
Release : 2020-10-09
Category : Medical
ISBN : 9789811568152

Get Book

Computer-Aided Drug Design by Dev Bukhsh Singh Pdf

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.

Quick Guideline for Computational Drug Design (Revised Edition)

Sheikh Arslan Sehgal,Rana Adnan Tahir,Muhammad Waqas
Quick Guideline for Computational Drug Design Revised Edition Book PDF

Author : Sheikh Arslan Sehgal,Rana Adnan Tahir,Muhammad Waqas
Publisher : Bentham Science Publishers
Page : 126 pages
File Size : 49,9 Mb
Release : 2021-09-16
Category : Science
ISBN : 9789814998703

Get Book

Quick Guideline for Computational Drug Design (Revised Edition) by Sheikh Arslan Sehgal,Rana Adnan Tahir,Muhammad Waqas Pdf

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.

Computational Approaches

Anna Maria Almerico,Marco Tutone
Computational Approaches Book PDF

Author : Anna Maria Almerico,Marco Tutone
Publisher : Mdpi AG
Page : 414 pages
File Size : 51,6 Mb
Release : 2022-01-03
Category : Science
ISBN : 3036527796

Get Book

Computational Approaches by Anna Maria Almerico,Marco Tutone Pdf

This book is a collection of original research articles in the field of computer-aided drug design. It reports the use of current and validated computational approaches applied to drug discovery as well as the development of new computational tools to identify new and more potent drugs.

Biophysical and Computational Tools in Drug Discovery

Anil Kumar Saxena
Biophysical and Computational Tools in Drug Discovery Book PDF

Author : Anil Kumar Saxena
Publisher : Springer Nature
Page : 405 pages
File Size : 47,6 Mb
Release : 2021-10-18
Category : Science
ISBN : 9783030852818

Get Book

Biophysical and Computational Tools in Drug Discovery by Anil Kumar Saxena Pdf

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.

Computational Medicinal Chemistry for Drug Discovery

Patrick Bultinck,Hans De Winter,Wilfried Langenaeker,Jan P. Tollenare
Computational Medicinal Chemistry for Drug Discovery Book PDF

Author : Patrick Bultinck,Hans De Winter,Wilfried Langenaeker,Jan P. Tollenare
Publisher : CRC Press
Page : 844 pages
File Size : 54,7 Mb
Release : 2003-12-17
Category : Medical
ISBN : 0203913396

Get Book

Computational Medicinal Chemistry for Drug Discovery by Patrick Bultinck,Hans De Winter,Wilfried Langenaeker,Jan P. Tollenare Pdf

Observing computational chemistry's proven value to the introduction of new medicines, Computational Medicinal Chemistry for Drug Discovery offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than 50 preeminent scientists, this book surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling. It also examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.

Molecular Docking for Computer-Aided Drug Design

Mohane S. Coumar
Molecular Docking for Computer Aided Drug Design Book PDF

Author : Mohane S. Coumar
Publisher : Academic Press
Page : 522 pages
File Size : 55,7 Mb
Release : 2021-02-17
Category : Medical
ISBN : 9780128223130

Get Book

Molecular Docking for Computer-Aided Drug Design by Mohane S. Coumar Pdf

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

In Silico Medicinal Chemistry

Nathan Brown
In Silico Medicinal Chemistry Book PDF

Author : Nathan Brown
Publisher : Royal Society of Chemistry
Page : 232 pages
File Size : 42,8 Mb
Release : 2015-11-02
Category : Science
ISBN : 9781782621638

Get Book

In Silico Medicinal Chemistry by Nathan Brown Pdf

Exploring the methodologies and applications ofcomputational tools in drug design, this book is a practical introduction to chemoinformatics, molecular modelling and computational chemistry for researchers.

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design

Om Silakari,Pankaj Kumar Singh
Concepts and Experimental Protocols of Modelling and Informatics in Drug Design Book PDF

Author : Om Silakari,Pankaj Kumar Singh
Publisher : Academic Press
Page : 398 pages
File Size : 53,5 Mb
Release : 2020-11-05
Category : Medical
ISBN : 9780128205471

Get Book

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design by Om Silakari,Pankaj Kumar Singh Pdf

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

A Practical Guide to Rational Drug Design

Sun Hongmao
A Practical Guide to Rational Drug Design Book PDF

Author : Sun Hongmao
Publisher : Woodhead Publishing
Page : 292 pages
File Size : 49,5 Mb
Release : 2015-10-05
Category : Medical
ISBN : 9780081001059

Get Book

A Practical Guide to Rational Drug Design by Sun Hongmao Pdf

This book is not going to be an exhaustive survey covering all aspects of rational drug design. Instead, it is going to provide critical know-how through real-world examples. Relevant case studies will be presented and analyzed to illustrate the following: how to optimize a lead compound whether one has high or low levels of structural information; how to derive hits from competitors’ active compounds or from natural ligands of the targets; how to springboard from competitors’ SAR knowledge in lead optimization; how to design a ligand to interfere with protein-protein interactions by correctly examining the PPI interface; how to circumvent IP blockage using data mining; how to construct and fully utilize a knowledge-based molecular descriptor system; how to build a reliable QSAR model by focusing on data quality and proper selection of molecular descriptors and statistical approaches. A Practical Guide to Rational Drug Design focuses on computational drug design, with only basic coverage of biology and chemistry issues, such as assay design, target validation and synthetic routes. Discusses various tactics applicable to daily drug design Readers can download the materials used in the book, including structures, scripts, raw data, protocols, and codes, making this book suitable resource for short courses or workshops Offers a unique viewpoint on drug discovery research due to the author’s cross-discipline education background Explores the author’s rich experiences in both pharmaceutical and academic settings

Structure-Based Drug Design

P.W. Codding
Structure Based Drug Design Book PDF

Author : P.W. Codding
Publisher : Springer Science & Business Media
Page : 287 pages
File Size : 48,5 Mb
Release : 2013-04-17
Category : Science
ISBN : 9789401590280

Get Book

Structure-Based Drug Design by P.W. Codding Pdf

Structure-Based Drug Design brings together scientists working on different aspects of the subject, demonstrating the necessary collaboration and interdisciplinary approach to this complex area. The focus is on X-ray crystallographic and computational approaches. The general aspects of these approaches are introduced in the first six articles. The remaining articles provide examples of the application of X-ray crystallography, molecular modelling, molecular dynamics, QSAR, database analysis, and homology modelling. The papers cover a wealth of interesting problems in the design of new and enhanced pharmaceuticals.

Drug Design

Kenneth M. Merz,Dagmar Ringe,Charles H. Reynolds
Drug Design Book PDF

Author : Kenneth M. Merz,Dagmar Ringe,Charles H. Reynolds
Publisher : Cambridge University Press
Page : 289 pages
File Size : 42,5 Mb
Release : 2010-05-31
Category : Medical
ISBN : 9780521887236

Get Book

Drug Design by Kenneth M. Merz,Dagmar Ringe,Charles H. Reynolds Pdf

This book provides a complete snapshot of various experimental approaches to structure-based and ligand-based drug design and is illustrated with more than 200 images.

Computational Pharmaceutics

Defang Ouyang,Sean C. Smith
Computational Pharmaceutics Book PDF

Author : Defang Ouyang,Sean C. Smith
Publisher : John Wiley & Sons
Page : 350 pages
File Size : 54,8 Mb
Release : 2015-07-20
Category : Science
ISBN : 9781118573990

Get Book

Computational Pharmaceutics by Defang Ouyang,Sean C. Smith Pdf

Molecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems. The book discusses the modeling of different drug delivery systems, including cyclodextrins, solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein/peptide formulations, non-viral gene delivery systems, drug-protein binding, silica nanoparticles, carbon nanotube-based drug delivery systems, diamond nanoparticles and layered double hydroxides (LDHs) drug delivery systems. Although there are a number of existing books about rational drug design with molecular modeling techniques, these techniques still look mysterious and daunting for pharmaceutical scientists. This book fills the gap between pharmaceutics and molecular modeling, and presents a systematic and overall introduction to computational pharmaceutics. It covers all introductory, advanced and specialist levels. It provides a totally different perspective to pharmaceutical scientists, and will greatly facilitate the development of pharmaceutics. It also helps computational chemists to look for the important questions in the drug delivery field. This book is included in the Advances in Pharmaceutical Technology book series.