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Molecular Docking For Computer Aided Drug Design

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Molecular Docking for Computer Aided Drug Design

Molecular Docking for Computer Aided Drug Design Book
Author : S. Mohane Coumar
Publisher : Academic Press
Release : 2021-02-17
ISBN : 0128223138
Language : En, Es, Fr & De

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Book Description :

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

Computer Aided Drug Design

Computer Aided Drug Design Book
Author : Dev Bukhsh Singh
Publisher : Springer Nature
Release : 2020-10-09
ISBN : 9811568154
Language : En, Es, Fr & De

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Book Description :

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

Quick Guideline for Computational Drug Design Book
Author : Sheikh Arslan Sehgal, A. Hammad Mirza,Rana Adnan Tahir,Asif Mir
Publisher : Bentham Science Publishers
Release : 2018-02-16
ISBN : 1681086034
Language : En, Es, Fr & De

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Book Description :

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. Therefore, the book is a useful handbook for aspiring scholars who wish to learn the basic concepts in computational analysis of biomolecules.

Methods and Algorithms for Molecular Docking Based Drug Design and Discovery

Methods and Algorithms for Molecular Docking Based Drug Design and Discovery Book
Author : Dastmalchi, Siavoush
Publisher : IGI Global
Release : 2016-05-03
ISBN : 1522501169
Language : En, Es, Fr & De

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Book Description :

The role of technology in the medical field has resulted in significant developments within the pharmaceutical industry. Computational approaches have emerged as a crucial method in further advancing drug design and development. Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery presents emerging research on the application of computer-assisted design methods for drugs, emphasizing the benefits and improvements that molecular docking has caused within the pharmaceutical industry. Focusing on validation methods, search algorithms, and scoring functions, this book is a pivotal resource for professionals, researchers, students, and practitioners in the field of theoretical and computational chemistry.

Nano scale Molecular Docking and Assembly Simulator NanoDAS with Haptic Force Torque Rendering and Energy Minimization for Computer Aided Molecular Design CAMD

Nano scale Molecular Docking and Assembly Simulator  NanoDAS  with Haptic Force Torque Rendering and Energy Minimization for Computer Aided Molecular Design  CAMD   Book
Author : Anonim
Publisher : Unknown
Release : 2004
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

The objective of this research is to investigate and develop computational and haptic interface techniques to facilitate the design of molecular docking and molecular assembly for computer-aided molecular design (CAMD). Nano-scale molecular docking and molecular assembly are vital for the discovery and development of medicines, nano-scale devices, and new materials. In this paper, a new method called NanoDAS (Nano-scale Docking and Assembly Simulator) is presented to determine the feasibility of a ligand molecule reaching the binding site of a receptor molecule. To improve the design of molecular docking process, effective user intervention is necessary and is introduced through the use of a 5-DOF (degrees of freedom) force-torque feedback Haptic device developed at our research lab. Through the force-torque feedback haptic interface, a user is able to feel the forces exerted on the ligand by the receptor and find a feasible path using the proposed NanoDAS. The user is also able to determine whether the ligand can actually dock into the receptor by considering its conformational changes using a proposed energy minimization algorithm. The developed techniques can be used in Computer-Aided Molecular Design (CAMD) and Computer-Aided Drug Design (CADD) applications. Computer implementations and practical examples of the proposed methods are also presented.

Virtual Screening

Virtual Screening Book
Author : Christoph Sotriffer
Publisher : John Wiley & Sons
Release : 2011-03-31
ISBN : 3527633340
Language : En, Es, Fr & De

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Book Description :

Drug discovery is all about finding small molecules that interact in a desired way with larger molecules, namely proteins and other macromolecules in the human body. If the three-dimensional structures of both the small and large molecule are known, their interaction can be tested by computer simulation with a reasonable degree of accuracy. Alternatively, if active ligands are already available, molecular similarity searches can be used to find new molecules. This virtual screening can even be applied to compounds that have yet to be synthesized, as opposed to "real" screening that requires cost- and labor-intensive laboratory testing with previously synthesized drug compounds. Unique in its focus on the end user, this is a real "how to" book that does not presuppose prior experience in virtual screening or a background in computational chemistry. It is both a desktop reference and practical guide to virtual screening applications in drug discovery, offering a comprehensive and up-to-date overview. Clearly divided into four major sections, the first provides a detailed description of the methods required for and applied in virtual screening, while the second discusses the most important challenges in order to improve the impact and success of this technique. The third and fourth, practical parts contain practical guidelines and several case studies covering the most important scenarios for new drug discovery, accompanied by general guidelines for the entire workflow of virtual screening studies. Throughout the text, medicinal chemists from academia, as well as from large and small pharmaceutical companies report on their experience and pass on priceless practical advice on how to make best use of these powerful methods.

Applied Case Studies and Solutions in Molecular Docking Based Drug Design

Applied Case Studies and Solutions in Molecular Docking Based Drug Design Book
Author : Dastmalchi, Siavoush
Publisher : IGI Global
Release : 2016-05-11
ISBN : 1522503633
Language : En, Es, Fr & De

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Book Description :

As the pharmaceutical industry continues to advance, new techniques in drug design are emerging. In order to deliver optimum care to patients, the development of innovative pharmacological techniques has become a widely studied topic. Applied Case Studies and Solutions in Molecular Docking-Based Drug Design is a pivotal reference source for the latest scholarly research on the progress of pharmaceutical design and computational approaches in the field of molecular docking. Highlighting innovative research perspectives and real-world applications, this book is ideally designed for professionals, researchers, practitioners, and medical chemists actively involved in computational chemistry and pharmaceutical sciences.

Drug Design Strategies

Drug Design Strategies Book
Author : Lee Banting,Tim Clark,David E. Thurston
Publisher : Royal Society of Chemistry
Release : 2012
ISBN : 1849731675
Language : En, Es, Fr & De

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Book Description :

This book, aimed at academics, industrialists and post-graduates, documents the latest research into computer aided drug design.

Bioinformatics Techniques for Drug Discovery

Bioinformatics Techniques for Drug Discovery Book
Author : Aman Chandra Kaushik,Ajay Kumar,Shiv Bharadwaj,Ravi Chaudhary,Shakti Sahi
Publisher : Springer
Release : 2018-04-25
ISBN : 3319757326
Language : En, Es, Fr & De

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Book Description :

The application of bioinformatics approaches in drug design involves an interdisciplinary array of sophisticated techniques and software tools to elucidate hidden or complex biological data. This work reviews the latest bioinformatics approaches used for drug discovery. The text covers ligand-based and structure-based approaches for computer-aided drug design, 3D pharmacophore modeling, molecular dynamics simulation, the thermodynamics of ligand−receptor and ligand−enzyme association, thermodynamic characterization and optimization, and techniques for computational genomics and proteomics.

Frontiers in Computational Chemistry

Frontiers in Computational Chemistry Book
Author : Zaheer Ul-Haq,Jeffry D. Madura
Publisher : Bentham Science Publishers
Release : 2017-02-22
ISBN : 1681081679
Language : En, Es, Fr & De

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Book Description :

Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The third volume of this series features four chapters covering in silico approaches to computer aided drug design, modeling of platinum and adjuvant anti-cancer drugs, allostery in proteins and studies on the theory of chemical space in electron systems.

In Silico Lead Discovery

In Silico Lead Discovery Book
Author : Maria A. Miteva
Publisher : Bentham Science Publishers
Release : 2011
ISBN : 1608051420
Language : En, Es, Fr & De

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Book Description :

Computer-aided drug design and in silico screening have contributed to the discovery of several compounds that have either reached the market or entered clinical trials. In silico Lead Discovery is a compilation of the efforts of several experts on bioinf

Computer Aided Drug Design in Industrial Research

Computer Aided Drug Design in Industrial Research Book
Author : E.C. Herrmann,R. Franke
Publisher : Springer Science & Business Media
Release : 2013-03-09
ISBN : 3662031418
Language : En, Es, Fr & De

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Book Description :

The Ernst Schering Research Foundation sponsored its 15th workshop in Berlin on October 19-21, 1994. Leading scientists from Europe and North America were invited to discuss computer-aided drug design in industrial research. Computer-aided drug design is a very exciting field and an intellec tual challenge, like playing chess. But these reasons are no longer suf ficient to justify using this method in industry, if they ever were. Fig. 1. The participants of the workshop VI Preface Therefore, when we, together with Prof. Hoyer, started to think about this workshop, our intentions quickly became clear. We were not so much interested in the very latest developments of methods or in computer-aided drug design itself - enough conferences have dealt with these topics. However, we were very interested in the usefulness and limitations of computer-aided drug design in the indu strial research process. A lot has changed in the pharmaceutical industry recently. These changes are gaining momentum, so it is the right time to think about the role of computer-aided drug design in this changing environment.

Antiviral computer aided drug design

Antiviral computer aided drug design Book
Author : DIMITRIOS VLACHAKIS
Publisher : Lulu.com
Release : 2012
ISBN : 1300229748
Language : En, Es, Fr & De

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Book Description :

Download Antiviral computer aided drug design book written by DIMITRIOS VLACHAKIS, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design

Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design Book
Author : Sanjeev Kumar Singh
Publisher : Springer Nature
Release : 2021-12-04
ISBN : 9811589364
Language : En, Es, Fr & De

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Book Description :

Download Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design book written by Sanjeev Kumar Singh, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Oncology Breakthroughs in Research and Practice

Oncology  Breakthroughs in Research and Practice Book
Author : Management Association, Information Resources
Publisher : IGI Global
Release : 2016-06-29
ISBN : 1522506381
Language : En, Es, Fr & De

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Book Description :

Advancements in cancer diagnosis and treatment have extended the lives of many patients facing numerous types of cancer over the years. Research on best practices, new drug development, early identification, and treatment continues to advance with the ultimate goal of uncovering a cure for cancer in all its forms. Oncology: Breakthroughs in Research and Practice features international perspectives on cancer identification, treatment, and management methodologies in addition to patient considerations and outlooks for the future. This collection of emerging research provides valuable insight for researchers, graduate-level students, and professionals in the medical field.

Computer Aided Design of Antimicrobial Lipopeptides as Prospective Drug Candidates

Computer Aided Design of Antimicrobial Lipopeptides as Prospective Drug Candidates Book
Author : Jujjvarapu Satya Eswari,Swasti Dhagat,Manisha Yadav
Publisher : CRC Press
Release : 2019-09-16
ISBN : 1351018280
Language : En, Es, Fr & De

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Book Description :

Increase in antibiotic resistance has forced researchers to develop new drugs against microorganisms. Lipopeptides are produced as secondary metabolites by some microorganisms. Computer-aided Design of Antimicrobial Lipopeptides as Prospective Drug Candidates provides the identification of novel ligands for different antimicrobial lipopeptides. Along with identification, it also provides some of the in silico drug design processes, namely homology modelling, molecular docking, QSAR studies, drug ADMET studies and pharmacophore studies to check the ligand-lipopeptide interaction. Some lipopeptides have shown anti-cancerous properties too, and this book discusses the required templates to design new drugs using computational techniques. Key Features: Focuses on the use lipopeptides as new antimicrobial compounds Presents the basics of in silico modelling for design and development of new drug molecules, and is therefore of interest to beginners in the field Provides a step-by-step process for identification of drug molecules and testing its efficacy in silico Couples with courses on patents and intellectual property rights

Frontiers in Computational Chemistry Volume 4

Frontiers in Computational Chemistry  Volume 4 Book
Author : Zaheer Ul-Haq,Angela K. Wilson
Publisher : Bentham Science Publishers
Release : 2018-10-03
ISBN : 1681084414
Language : En, Es, Fr & De

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Book Description :

Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The fourth volume of this series features four chapters covering natural lead compounds, computer aided drug discovery methods in Parkinson’s Disease therapy, studies of aminoacyl tRNA synthetase inhibition in bacteria, computational modeling of halogen bonds in biological systems and molecular classification of caffeine and its metabolites.

Guidebook on Molecular Modeling in Drug Design

Guidebook on Molecular Modeling in Drug Design Book
Author : N. Claude Cohen
Publisher : Elsevier
Release : 1996-05-16
ISBN : 0080532330
Language : En, Es, Fr & De

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Book Description :

Specially designed computer software is revolutionizing procedures for structured or rational drug design and discovery. The Guidebook on Molecular Modeling in Drug Design serves as a manual for the analysis ofmolecular structure and the correlation of these structures with pharmacological reactions. Intended as an introductory guide for advanced students and professionals with an interest in computer-assisted modeling for drug design and discovery, this bookwill also be of interest to medicinal and organic chemists, pharmaceutical researchers, pharmacologists, and biochemists who want to gain further insight into this rapidly advancing field. Molecular modeling is assuming an important role in the understanding of three-dimensional aspects in the specificity of drug-receptor interactions at the molecular level. This research area has become a well-established discipline in pharmaceutical research. It has created unprecedented opportunities in assisting medicinal chemists in the design of new therapeutic agents. Advances made in computer hardware and in theoretical medicinal chemistry have brought high-performance computing and graphics tools within reach of most academic and industrial laboratories, facilitating the development of useful approaches to rational drug design. The Guidebook on Molecular Modeling in Drug Design serves as a manual for the analysis of the molecular structure of biological molecules and drugs and the correlation of these structures with pharmacological actions. Intended as a guide for advanced students and professionals with an interest in computer-assisted modeling for drug design and discovery, this book will also be of interest to medicinal and organic chemists, pharmaceutical researchers, pharmacologists, and biochemists who want to gain further insight into this rapidly advancing field.

Molecular Similarity in Drug Design

Molecular Similarity in Drug Design Book
Author : P.M. Dean
Publisher : Springer Science & Business Media
Release : 2012-12-06
ISBN : 9401113505
Language : En, Es, Fr & De

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Book Description :

Molecular similarity searching is fast becoming a key tool in organic chemistry. In this book, the editor has brought together an international team of authors, each working at the forefront of this technology, providing a timely and concise overview of current research. The chapters focus principally on those methods which have reached sufficient maturity to be of immediate practical use in molecular design.

New Developments in Medicinal Chemistry

New Developments in Medicinal Chemistry Book
Author : Carlton Anthony Taft,Carlos Henrique Tomich de Paula da Silva
Publisher : Bentham Science Publishers
Release : 2014-10-10
ISBN : 1608059545
Language : En, Es, Fr & De

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Book Description :

This e-book series is recommended for readers who are interested in or work with current theoretical and experimental research in medicinal chemistry, with an emphasis on computer aided-drug design and organic synthesis for therapeutic purposes. The e-book series encompasses the multidisciplinary field of medicinal chemistry which overlaps the knowledge of chemistry, physics, biochemistry, biology and pharmacology. The second volume of the series contains the following topics: -Current State-of-the-Art for Virtual Screening and Docking Methods -Estimating Protein-Ligand Binding Affinity by NMR -ADME/Tox Predictions in Drug Design -Bioisosteric Replacements in Drug Design