Computational Drug Discovery

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Computational Drug Design

D. C. Young
Computational Drug Design Book PDF

Author : D. C. Young
Publisher : John Wiley & Sons
Page : 344 pages
File Size : 54,8 Mb
Release : 2009-01-28
Category : Science
ISBN : 047045184X

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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

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 : 51,9 Mb
Release : 2023-10-09
Category : Medical
ISBN : 9781071634417

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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.

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 : 50,7 Mb
Release : 2011-12-21
Category : Medical
ISBN : 1617794643

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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.

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 : 51,9 Mb
Release : 2021-10-18
Category : Science
ISBN : 9783030852818

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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 : 50,5 Mb
Release : 2003-12-17
Category : Medical
ISBN : 0203913396

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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.

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 : 45,6 Mb
Release : 2022-01-03
Category : Science
ISBN : 3036527796

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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.

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 : 47,8 Mb
Release : 2020-10-09
Category : Medical
ISBN : 9789811568152

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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 : 54,7 Mb
Release : 2021-09-16
Category : Science
ISBN : 9789814998703

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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 and Structural Approaches to Drug Discovery

Robert M. Stroud,Janet Finer-Moore
Computational and Structural Approaches to Drug Discovery Book PDF

Author : Robert M. Stroud,Janet Finer-Moore
Publisher : Royal Society of Chemistry
Page : 171 pages
File Size : 48,7 Mb
Release : 2008
Category : Medical
ISBN : 9780854043651

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Computational and Structural Approaches to Drug Discovery by Robert M. Stroud,Janet Finer-Moore Pdf

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.

Bioinformatics and Computational Biology in Drug Discovery and Development

William T. Loging
Bioinformatics and Computational Biology in Drug Discovery and Development Book PDF

Author : William T. Loging
Publisher : Cambridge University Press
Page : 255 pages
File Size : 45,8 Mb
Release : 2016-03-17
Category : Science
ISBN : 9780521768009

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Bioinformatics and Computational Biology in Drug Discovery and Development by William T. Loging Pdf

A comprehensive overview of the use of computational biology approaches in the drug discovery and development process.

Computer-Aided Drug Discovery

Wei Zhang
Computer Aided Drug Discovery Book PDF

Author : Wei Zhang
Publisher : Humana
Page : 0 pages
File Size : 41,7 Mb
Release : 2016-06-07
Category : Medical
ISBN : 1493935194

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Computer-Aided Drug Discovery by Wei Zhang Pdf

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.

Phytochemistry, Computational Tools, and Databases in Drug Discovery

Chukwuebuka Egbuna,Mithun Rudrapal,Habibu Tijjani
Phytochemistry Computational Tools and Databases in Drug Discovery Book PDF

Author : Chukwuebuka Egbuna,Mithun Rudrapal,Habibu Tijjani
Publisher : Elsevier
Page : 494 pages
File Size : 45,5 Mb
Release : 2022-11-30
Category : Science
ISBN : 9780323907163

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Phytochemistry, Computational Tools, and Databases in Drug Discovery by Chukwuebuka Egbuna,Mithun Rudrapal,Habibu Tijjani Pdf

Phytochemistry, Computational Tools and Databases in Drug Discovery presents the state-of-the-art in computational methods and techniques for drug discovery studies from medicinal plants. Various tools and databases for virtual screening and characterization of plant bioactive compounds and their subsequent predictions on biological targets for the discovery of new drugs against specific diseases are presented, along with computational tools for the prediction of the toxic effects of phytochemicals on living systems. The book also provides in-depth insight on the applications of these computational tools as well as the databases that describe the interactions of phytochemicals with diseases along with predictions for druggable bioactive compounds. Useful for drug developers, medicinal chemists, toxicologists, phytochemists, plant biochemists and analytical chemists, this book clearly presents the various computational techniques, tools and databases for phytochemical research. Provides the various databases, methods and procedures for computational drug discovery in plants Includes insights into the predictors for properties of phytochemicals against different diseases Discusses the applications of computational tools and their databases

Computational Methods for GPCR Drug Discovery

Alexander Heifetz
Computational Methods for GPCR Drug Discovery Book PDF

Author : Alexander Heifetz
Publisher : Humana Press
Page : 436 pages
File Size : 54,8 Mb
Release : 2018-08-30
Category : Medical
ISBN : 1493984942

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Computational Methods for GPCR Drug Discovery by Alexander Heifetz Pdf

This volume looks at modern computational strategies and techniques used in GPCR drug discovery including structure and ligand-based approaches and cheminformatics. The chapters in this book describe how these approaches can be applied to address key drug discovery issues, such as receptor structure modelling, function and dynamics, prediction of protein-water-ligand interactions and binding kinetics, free energy of binding, interconversion between agonists and antagonists, deorphanization of GPCRs, and the discovery of biased and allosteric modulators. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary software and tools, step-by-step, readily reproducible modelling protocols, and tips on troubleshooting and avoiding known pitfalls. Cutting-edge and unique,Computational Methods for GPCR Drug Discovery is a valuable resource for structural and molecular biologists, computational and medicinal chemists, pharmacologists, and drug designers.

Structural Biology in Drug Discovery

Jean-Paul Renaud
Structural Biology in Drug Discovery Book PDF

Author : Jean-Paul Renaud
Publisher : John Wiley & Sons
Page : 1367 pages
File Size : 46,9 Mb
Release : 2020-01-09
Category : Medical
ISBN : 9781118900505

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Structural Biology in Drug Discovery by Jean-Paul Renaud Pdf

With the most comprehensive and up-to-date overview of structure-based drug discovery covering both experimental and computational approaches, Structural Biology in Drug Discovery: Methods, Techniques, and Practices describes principles, methods, applications, and emerging paradigms of structural biology as a tool for more efficient drug development. Coverage includes successful examples, academic and industry insights, novel concepts, and advances in a rapidly evolving field. The combined chapters, by authors writing from the frontlines of structural biology and drug discovery, give readers a valuable reference and resource that: Presents the benefits, limitations, and potentiality of major techniques in the field such as X-ray crystallography, NMR, neutron crystallography, cryo-EM, mass spectrometry and other biophysical techniques, and computational structural biology Includes detailed chapters on druggability, allostery, complementary use of thermodynamic and kinetic information, and powerful approaches such as structural chemogenomics and fragment-based drug design Emphasizes the need for the in-depth biophysical characterization of protein targets as well as of therapeutic proteins, and for a thorough quality assessment of experimental structures Illustrates advances in the field of established therapeutic targets like kinases, serine proteinases, GPCRs, and epigenetic proteins, and of more challenging ones like protein-protein interactions and intrinsically disordered proteins

Drug Design Strategies

Lee Banting,Tim Clark
Drug Design Strategies Book PDF

Author : Lee Banting,Tim Clark
Publisher : Royal Society of Chemistry
Page : 464 pages
File Size : 45,7 Mb
Release : 2012-01-04
Category : Science
ISBN : 9781849733403

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Drug Design Strategies by Lee Banting,Tim Clark Pdf

This book documents the latest research into the theory and application of force-fields, semi-empirical molecular orbital, density functional and ab initio calculations, Quantum Mechanical (QM) based modelling, Atoms in Molecules (AIM) approach, and biomolecular dynamics. It also covers theory and application of 2D cheminformatics, QSAR/QSPR, ADME properties of drugs, drug docking/scoring protocols and approaches, topological methodology, and modelling accurate inhibition constants of enzymes. Finally, the book gives the theory and applications of multiscale modelling of proteins and biomolecular systems. The information need for a book in this area is due to the continuing rapid advance of firstly theoretical approaches, secondly software/hardware and lastly the successful application of the technology and this book fills a gap in the literature. The co-editors have extensive experience of teaching and researching in the field and the book includes contributions from cutting-edge academic and industrial researchers in their respective fields. It is essential reading for medicinal chemists, computational chemists and those in the pharmaceutical industry.