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Applications Of Computational Tools In Drug Design And Development


Applications Of Computational Tools In Drug Design And Development
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Computational Drug Discovery And Design


Computational Drug Discovery And Design
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Author : Mohini Gore
language : en
Publisher: Springer Nature
Release Date : 2023-09-07

Computational Drug Discovery And Design written by Mohini Gore and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-09-07 with Medical 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. Authoritative and cutting-edge, Computational Drug Discovery and Design, Second Edition aims to effectively utilize computational methodologies in discovery and design of novel drugs.



Applications Of Computational Tools In Drug Design And Development


Applications Of Computational Tools In Drug Design And Development
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Author : S.N. Koteswara Rao G.
language : en
Publisher: Springer Nature
Release Date : 2025-05-20

Applications Of Computational Tools In Drug Design And Development written by S.N. Koteswara Rao G. and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-05-20 with Medical categories.


This book provides a comprehensive overview of the role of computers and computational tools at different stages of drug discovery and development. Designed to meet the needs of a beginner to advanced learner, the book provides the information on the tools, how they work, with the latest reports on applications in drug design, drug delivery and building network pharmacology models. Part I explores the pharmacological aspects, covering computational simulation of drug delivery at the molecular level, modeling for formulation design, and the revolutionary use of computational fluid dynamics in pharmaceutical processes. Specific applications such as pharmaceutical die filling processes, inhalation aerosol-based targeted drug delivery, and the development of inhalation compounds using in silico modeling tools are discussed. The use of computational tools in cheminformatics and their application in preformulation perspectives for drug delivery are also included. Part II expands the scope to include solubility prediction, absorption prediction, protein binding prediction, bio-permeability prediction, toxicity prediction, and metabolism prediction. It covers the identification of potential sites of metabolism in lead molecules and computer-assisted simulation studies to understand drug-polymer interactions. Recent advances in drug likeness screening using software and online tools are also reviewed. Part III focuses on specific therapeutic areas. The chapters examine the mechanistic understanding of anti-Alzheimer's agents, the design of novel antidiabetic agents, and the exploration of drug design for atherosclerosis. It also covers modern computational intelligence-based drug repurposing for cancer therapeutics, computational analyses of the mechanism of action of antiepileptic agents, and rational approaches for designing antihypertensive agents. The final chapters explore drug discovery and computational strategies in the context of multi-drug-resistant tuberculosis and the network pharmacology approach to uncover the pharmacological mechanisms of natural products. The book will be a useful reference for researchers, students and professionals in the field of life sciences, chemistry, pharmaceutics and bioinformatics.



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.



Computational Drug Design


Computational Drug Design
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Author : D. C. Young
language : en
Publisher: Wiley-Interscience
Release Date : 2009-02-12

Computational Drug Design written by D. C. Young and has been published by Wiley-Interscience this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-02-12 with Science categories.


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 Tools For Chemical Biology


Computational Tools For Chemical Biology
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Author : Sonsoles Martín-Santamaría
language : en
Publisher: Royal Society of Chemistry
Release Date : 2017-11-01

Computational Tools For Chemical Biology written by Sonsoles Martín-Santamaría 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 2017-11-01 with Science categories.


This book offers a fresh perspective on how computational tools can aid the chemical biology research community and drive new research.



Drug Discovery And Development


Drug Discovery And Development
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Author : Vishwanath Gaitonde
language : en
Publisher: BoD – Books on Demand
Release Date : 2020-03-11

Drug Discovery And Development written by Vishwanath Gaitonde and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-03-11 with Medical categories.


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.



Drug Design Principles And Applications


Drug Design Principles And Applications
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Author : Abhinav Grover
language : en
Publisher: Springer
Release Date : 2017-08-09

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 2017-08-09 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.



Phytochemistry Computational Tools And Databases In Drug Discovery


Phytochemistry Computational Tools And Databases In Drug Discovery
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Author : Chukwuebuka Egbuna
language : en
Publisher: Elsevier
Release Date : 2022-11-30

Phytochemistry Computational Tools And Databases In Drug Discovery written by Chukwuebuka Egbuna and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-11-30 with Science categories.


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



Applications Of Machine Learning


Applications Of Machine Learning
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Author : Prashant Johri
language : en
Publisher: Springer Nature
Release Date : 2020-05-04

Applications Of Machine Learning written by Prashant Johri and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-05-04 with Technology & Engineering categories.


This book covers applications of machine learning in artificial intelligence. The specific topics covered include human language, heterogeneous and streaming data, unmanned systems, neural information processing, marketing and the social sciences, bioinformatics and robotics, etc. It also provides a broad range of techniques that can be successfully applied and adopted in different areas. Accordingly, the book offers an interesting and insightful read for scholars in the areas of computer vision, speech recognition, healthcare, business, marketing, and bioinformatics.



Computational Pharmaceutics


Computational Pharmaceutics
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Author : Defang Ouyang
language : en
Publisher: John Wiley & Sons
Release Date : 2015-05-18

Computational Pharmaceutics written by Defang Ouyang and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-05-18 with Science categories.


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.