Molecular Docking For Computer Aided Drug Design

Molecular Docking For Computer Aided Drug Design Book PDF
✏Book Title : Molecular Docking for Computer Aided Drug Design
✏Author : Mohane S. Coumar
✏Publisher : Academic Press
✏Release Date : 2021-01-01
✏Pages : 400
✏ISBN : 9780128223130
✏Available Language : English, Spanish, And French

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✏Molecular Docking for Computer Aided Drug Design Book Summary : 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

Applied Case Studies And Solutions In Molecular Docking Based Drug Design Book PDF
✏Book Title : Applied Case Studies and Solutions in Molecular Docking Based Drug Design
✏Author : Dastmalchi, Siavoush
✏Publisher : IGI Global
✏Release Date : 2016-05-11
✏Pages : 367
✏ISBN : 9781522503637
✏Available Language : English, Spanish, And French

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✏Applied Case Studies and Solutions in Molecular Docking Based Drug Design Book Summary : 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.

Methods And Algorithms For Molecular Docking Based Drug Design And Discovery Book PDF
✏Book Title : Methods and Algorithms for Molecular Docking Based Drug Design and Discovery
✏Author : Dastmalchi, Siavoush
✏Publisher : IGI Global
✏Release Date : 2016-05-03
✏Pages : 456
✏ISBN : 9781522501169
✏Available Language : English, Spanish, And French

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✏Methods and Algorithms for Molecular Docking Based Drug Design and Discovery Book Summary : 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.

📒Computer Aided Drug Design ✍ Dev Bukhsh Singh

Computer Aided Drug Design Book PDF
✏Book Title : Computer Aided Drug Design
✏Author : Dev Bukhsh Singh
✏Publisher : Springer Nature
✏Release Date : 2020-10-09
✏Pages : 306
✏ISBN : 9789811568152
✏Available Language : English, Spanish, And French

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✏Computer Aided Drug Design Book Summary : 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 Book PDF
✏Book Title : Quick Guideline for Computational Drug Design
✏Author : Sheikh Arslan Sehgal
✏Publisher : Bentham Science Publishers
✏Release Date : 2018-02-16
✏Pages : 151
✏ISBN : 9781681086033
✏Available Language : English, Spanish, And French

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✏Quick Guideline for Computational Drug Design Book Summary : 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.

Antiviral Computer Aided Drug Design Book PDF
✏Book Title : Antiviral computer aided drug design
✏Author : DIMITRIOS VLACHAKIS
✏Publisher : Lulu.com
✏Release Date : 2012
✏Pages :
✏ISBN : 9781300229742
✏Available Language : English, Spanish, And French

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✏Antiviral computer aided drug design Book Summary :

📒Virtual Screening ✍ Christoph Sotriffer

Virtual Screening Book PDF
✏Book Title : Virtual Screening
✏Author : Christoph Sotriffer
✏Publisher : John Wiley & Sons
✏Release Date : 2011-03-31
✏Pages : 550
✏ISBN : 9783527633340
✏Available Language : English, Spanish, And French

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✏Virtual Screening Book Summary : 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.

Bioinformatics Techniques For Drug Discovery Book PDF
✏Book Title : Bioinformatics Techniques for Drug Discovery
✏Author : Aman Chandra Kaushik
✏Publisher : Springer
✏Release Date : 2018-04-25
✏Pages : 57
✏ISBN : 9783319757322
✏Available Language : English, Spanish, And French

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✏Bioinformatics Techniques for Drug Discovery Book Summary : 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.

📒Drug Design ✍ Kenneth M. Merz, Jr

Drug Design Book PDF
✏Book Title : Drug Design
✏Author : Kenneth M. Merz, Jr
✏Publisher : Cambridge University Press
✏Release Date : 2010-05-31
✏Pages : 274
✏ISBN : 9780521887236
✏Available Language : English, Spanish, And French

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✏Drug Design Book Summary : 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.

Computer Aided Design Of Antimicrobial Lipopeptides As Prospective Drug Candidates Book PDF
✏Book Title : Computer Aided Design of Antimicrobial Lipopeptides as Prospective Drug Candidates
✏Author : Jujjvarapu Satya Eswari
✏Publisher : CRC Press
✏Release Date : 2019-09-16
✏Pages : 130
✏ISBN : 9781351018289
✏Available Language : English, Spanish, And French

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✏Computer Aided Design of Antimicrobial Lipopeptides as Prospective Drug Candidates Book Summary : 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

Virtual Screening In Drug Discovery Book PDF
✏Book Title : Virtual Screening in Drug Discovery
✏Author : Juan Alvarez
✏Publisher : CRC Press
✏Release Date : 2005-03-24
✏Pages : 496
✏ISBN : 9781420028775
✏Available Language : English, Spanish, And French

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✏Virtual Screening in Drug Discovery Book Summary : Virtual screening can reduce costs and increase hit rates for lead discovery by eliminating the need for robotics, reagent acquisition or production, and compound storage facilities. The increased robustness of computational algorithms and scoring functions, the availability of affordable computational power, and the potential for timely structural determination of target molecules, have provided new opportunities for virtual screening, and made it more practical. Why then, isn’t everyone using virtual screening? Examining the scope and limitations of this method, Virtual Screening in Drug Discovery explores the algorithms involved and how to actually use them. Part I offers perspectives on both ligand-based and docking-based virtual screens. The authors of these chapters frame many of the challenges currently facing the field. Part II considers the choice of compounds that are best suited as drug leads. Part III discusses ligand-based approaches, including descriptor-based similarity, traditional pharmacophore searching, and similarity based 3D-pharmacophore fingerprints. The final two sections are devoted to molecular docking. Part IV outlines some important and practical considerations relating to the energetics of protein-ligand binding and target-site topography, whereas specific docking algorithms and strategies are discussed in Part V. Notwithstanding this list of subjects, the book does not overwhelm you with more information than you need—many of the strategies outlined will transcend the specifics of any given method. Nor does the book purport to offer single best ways to use the programs. What it does is provide a snapshot of virtual screening that gives you easy access to strategies and techniques for lead discovery. Daniel E. Levy, editor of the Drug Discovery Series, is the founder of DEL BioPharma, a consulting service for drug discovery programs. He also maintains a blog that explores organic chemistry.

Computer Applications In Drug Discovery And Development Book PDF
✏Book Title : Computer Applications in Drug Discovery and Development
✏Author : Puratchikody, A.
✏Publisher : IGI Global
✏Release Date : 2018-11-23
✏Pages : 332
✏ISBN : 9781522573272
✏Available Language : English, Spanish, And French

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✏Computer Applications in Drug Discovery and Development Book Summary : With more restrictions upon animal experimentations, pharmaceutical industries are currently focusing on a new generation of experiments and technologies that are considerably more efficient and less controversial. The integration of computational and experimental strategies has led to the identification and development of promising compounds. Computer Applications in Drug Discovery and Development is a pivotal reference source that provides innovative research on the application of computers for discovering and designing new drugs in modern molecular biology and medicinal chemistry. While highlighting topics such as chemical structure databases and dataset utilization, this publication delves into the current panorama of drug discovery, where high drug failure rates are a major concern and properly designed virtual screening strategies can be a time-saving, cost-effective, and productive alternative. This book is ideally designed for chemical engineers, pharmacists, molecular biologists, students, researchers, and academicians seeking current research on the unexplored avenues and future perspectives of drug design.

Guidebook On Molecular Modeling In Drug Design Book PDF
✏Book Title : Guidebook on Molecular Modeling in Drug Design
✏Author : N. Claude Cohen
✏Publisher : Gulf Professional Publishing
✏Release Date : 1996-05-10
✏Pages : 361
✏ISBN : 012178245X
✏Available Language : English, Spanish, And French

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✏Guidebook on Molecular Modeling in Drug Design Book Summary : The molecular modeling perspective in drug design. (N. Calude Cohen). Molecular graphics and modeling: tools of the trade. (Roderick E. Hubbard). Molecular modeling of small molecules. (Tamara Gund). Computer assisted new lead design. (Akiko Itai, Miho Yamada Mizutani, Yoshihiko Nishibata, and Nubuo Tomioka). Experimental techniques and data banks. (John P. Priestle and C. Gregory Paris). Computer-assisted drug discovery. (Peter Gund, Gerald Maggiora, and James P. Snyder). Modeling drug-receptor interactions. (Konrad F. Koehler, Shashidhar N. Rao, and James P. Snyder). Glossary of terminology. (J. P. Tollenaere).

Protein Ligand Interactions And Drug Design Book PDF
✏Book Title : Protein Ligand Interactions and Drug Design
✏Author : Flavio Ballante
✏Publisher : Humana
✏Release Date : 2021-03-22
✏Pages :
✏ISBN : 1071612085
✏Available Language : English, Spanish, And French

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✏Protein Ligand Interactions and Drug Design Book Summary : This detailed book collects modern and established computer-based methods aimed at addressing the drug discovery challenge from disparate perspectives by exploiting information on ligand-protein recognition. Beginning with methods that allow for the exploration of specific areas of chemical space and the designing of virtual libraries, the volume continues with sections on methods based on docking, quantitative models, and molecular dynamics simulations, which are employed for ligand discovery or development, as well as methods exploiting an ensemble of protein structures for the identification of potential protein targets. Written for the highly successful Methods in Molecular Biology series, chapters include introductions to their respective topics, lists of the necessary materials, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Authoritative and cutting-edge, Protein-Ligand Interactions and Drug Design provides detailed practical procedures of solid computer-aided drug design methodologies employed to rationalize and optimize protein-ligand interactions, for experienced researchers and novices alike.

Frontiers In Computational Chemistry Volume 4 Book PDF
✏Book Title : Frontiers in Computational Chemistry Volume 4
✏Author : Zaheer Ul-Haq
✏Publisher : Bentham Science Publishers
✏Release Date : 2018-10-03
✏Pages : 246
✏ISBN : 9781681084411
✏Available Language : English, Spanish, And French

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✏Frontiers in Computational Chemistry Volume 4 Book Summary : 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.

Molecular Modeling In Drug Design Book PDF
✏Book Title : Molecular Modeling in Drug Design
✏Author : Rebecca Wade
✏Publisher : MDPI
✏Release Date : 2019-03-26
✏Pages : 220
✏ISBN : 9783038976141
✏Available Language : English, Spanish, And French

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✏Molecular Modeling in Drug Design Book Summary : Since the first attempts at structure-based drug design about four decades ago, molecular modelling techniques for drug design have developed enormously, along with the increasing computational power and structural and biological information of active compounds and potential target molecules. Nowadays, molecular modeling can be considered to be an integral component of the modern drug discovery and development toolbox. Nevertheless, there are still many methodological challenges to be overcome in the application of molecular modeling approaches to drug discovery. The eight original research and five review articles collected in this book provide a snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges. The topics covered include virtual screening and pharmacophore modelling, chemoinformatic applications of artificial intelligence and machine learning, molecular dynamics simulation and enhanced sampling to investigate contributions of molecular flexibility to drug–receptor interactions, the modeling of drug–receptor solvation, hydrogen bonding and polarization, and drug design against protein–protein interfaces and membrane protein receptors.

📒Rational Drug Design ✍ Donald G. Truhlar

Rational Drug Design Book PDF
✏Book Title : Rational Drug Design
✏Author : Donald G. Truhlar
✏Publisher : Springer Science & Business Media
✏Release Date : 2012-12-06
✏Pages : 213
✏ISBN : 9781461214809
✏Available Language : English, Spanish, And French

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✏Rational Drug Design Book Summary : Drug research and discovery are of critical importance in human health care. Computational approaches for drug lead discovery and optimization have proven successful in many recent research programs. These methods have grown in their effectiveness not only because of improved understanding of the basic science - the biological events and molecular interactions that define a target for therapeutic intervention - but also because of advances in algorithms, representations, and mathematical procedures for studying such processes. This volume surveys some of those advances. A broad landscape of high-profile topics in computer-assisted molecular design (CAMD) directed to drug design are included. Subject areas represented in the volume include receptor-based applications such as binding energy approximations, molecular docking, and de novo design; non-receptor-based applications such as molecular similarity; molecular dynamics simulations; solvation and partitioning of a solute between aqueous and nonpolar media; graph theory; non-linear multidimensional optimization, processing of information obtained from simulation studies, global optimization and search strategies, and performance enhancement through parallel computing.

Chemoinformatics Approaches To Virtual Screening Book PDF
✏Book Title : Chemoinformatics Approaches to Virtual Screening
✏Author : Alexandre Varnek
✏Publisher : Royal Society of Chemistry
✏Release Date : 2008
✏Pages : 338
✏ISBN : 9780854041442
✏Available Language : English, Spanish, And French

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✏Chemoinformatics Approaches to Virtual Screening Book Summary : Chemoinformatics is broadly a scientific discipline encompassing the design, creation, organization, management, retrieval, analysis, dissemination, visualization and use of chemical information. It is distinct from other computational molecular modeling approaches in that it uses unique representations of chemical structures in the form of multiple chemical descriptors; has its own metrics for defining similarity and diversity of chemical compound libraries; and applies a wide array of statistical, data mining and machine learning techniques to very large collections of chemical compounds in order to establish robust relationships between chemical structure and its physical or biological properties. Chemoinformatics addresses a broad range of problems in chemistry and biology; however, the most commonly known applications of chemoinformatics approaches have been arguably in the area of drug discovery where chemoinformatics tools have played a central role in the analysis and interpretation of structure-property data collected by the means of modern high throughput screening. Early stages in modern drug discovery often involved screening small molecules for their effects on a selected protein target or a model of a biological pathway. In the past fifteen years, innovative technologies that enable rapid synthesis and high throughput screening of large libraries of compounds have been adopted in almost all major pharmaceutical and biotech companies. As a result, there has been a huge increase in the number of compounds available on a routine basis to quickly screen for novel drug candidates against new targets/pathways. In contrast, such technologies have rarely become available to the academic research community, thus limiting its ability to conduct large scale chemical genetics or chemical genomics research. However, the landscape of publicly available experimental data collection methods for chemoinformatics has changed dramatically in very recent years. The term "virtual screening" is commonly associated with methodologies that rely on the explicit knowledge of three-dimensional structure of the target protein to identify potential bioactive compounds. Traditional docking protocols and scoring functions rely on explicitly defined three dimensional coordinates and standard definitions of atom types of both receptors and ligands. Albeit reasonably accurate in many cases, conventional structure based virtual screening approaches are relatively computationally inefficient, which has precluded them from screening really large compound collections. Significant progress has been achieved over many years of research in developing many structure based virtual screening approaches. This book is the first monograph that summarizes innovative applications of efficient chemoinformatics approaches towards the goal of screening large chemical libraries. The focus on virtual screening expands chemoinformatics beyond its traditional boundaries as a synthetic and data-analytical area of research towards its recognition as a predictive and decision support scientific discipline. The approaches discussed by the contributors to the monograph rely on chemoinformatics concepts such as: -representation of molecules using multiple descriptors of chemical structures -advanced chemical similarity calculations in multidimensional descriptor spaces -the use of advanced machine learning and data mining approaches for building quantitative and predictive structure activity models -the use of chemoinformatics methodologies for the analysis of drug-likeness and property prediction -the emerging trend on combining chemoinformatics and bioinformatics concepts in structure based drug discovery The chapters of the book are organized in a logical flow that a typical chemoinformatics project would follow - from structure representation and comparison to data analysis and model building to applications of structure-property relationship models for hit identification and chemical library design. It opens with the overview of modern methods of compounds library design, followed by a chapter devoted to molecular similarity analysis. Four sections describe virtual screening based on the using of molecular fragments, 2D pharmacophores and 3D pharmacophores. Application of fuzzy pharmacophores for libraries design is the subject of the next chapter followed by a chapter dealing with QSAR studies based on local molecular parameters. Probabilistic approaches based on 2D descriptors in assessment of biological activities are also described with an overview of the modern methods and software for ADME prediction. The book ends with a chapter describing the new approach of coding the receptor binding sites and their respective ligands in multidimensional chemical descriptor space that affords an interesting and efficient alternative to traditional docking and screening techniques. Ligand-based approaches, which are in the focus of this work, are more computationally efficient compared to structure-based virtual screening and there are very few books related to modern developments in this field. The focus on extending the experiences accumulated in traditional areas of chemoinformatics research such as Quantitative Structure Activity Relationships (QSAR) or chemical similarity searching towards virtual screening make the theme of this monograph essential reading for researchers in the area of computer-aided drug discovery. However, due to its generic data-analytical focus there will be a growing application of chemoinformatics approaches in multiple areas of chemical and biological research such as synthesis planning, nanotechnology, proteomics, physical and analytical chemistry and chemical genomics.

New Developments In Medicinal Chemistry Book PDF
✏Book Title : New Developments in Medicinal Chemistry
✏Author : Carlton Anthony Taft
✏Publisher : Bentham Science Publishers
✏Release Date : 2014-10-10
✏Pages : 250
✏ISBN : 9781608059546
✏Available Language : English, Spanish, And French

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✏New Developments in Medicinal Chemistry Book Summary : 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

Molecular Similarity In Drug Design Book PDF
✏Book Title : Molecular Similarity in Drug Design
✏Author : P.M. Dean
✏Publisher : Springer Science & Business Media
✏Release Date : 2012-12-06
✏Pages : 342
✏ISBN : 9789401113502
✏Available Language : English, Spanish, And French

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✏Molecular Similarity in Drug Design Book Summary : 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.

📒In Silico Lead Discovery ✍ Maria A. Miteva

In Silico Lead Discovery Book PDF
✏Book Title : In Silico Lead Discovery
✏Author : Maria A. Miteva
✏Publisher : Bentham Science Publishers
✏Release Date : 2011
✏Pages : 193
✏ISBN : 9781608051427
✏Available Language : English, Spanish, And French

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✏In Silico Lead Discovery Book Summary : 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

📒Virtual Drug Design ✍ Daniela Schuster

Virtual Drug Design Book PDF
✏Book Title : Virtual Drug Design
✏Author : Daniela Schuster
✏Publisher : Frontiers Media SA
✏Release Date : 2020-01-13
✏Pages :
✏ISBN : 9782889633593
✏Available Language : English, Spanish, And French

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✏Virtual Drug Design Book Summary : In the current drug research environment in academia and industry, cheminformatics and virtual screening methods are well established and integrated tools. Computational tools are used to predict a compound’s 3D structure, the 3D structure and function of a pharmacological target, ligand-target interactions, binding energies, and other factors essential for a successful drug. This includes molecular properties such as solubility, logP value, susceptibility to metabolism, cell permeation, blood brain barrier permeation, interaction with drug transporters and potential off-target effects. Given that approximately 40 million unique compounds are readily available for purchase, such computational modeling and filtering tools are essential to support the drug discovery and development process. The aim of all these calculations is to focus experimental efforts on the most promising candidates and exclude problematic compounds early in the project. In this Research Topic on virtual activity predictions, we cover several aspects of this research area such as historical perspectives, data sources, ligand treatment, virtual screening methods, hit list handling and filtering.

Application Of Computer Based Methods To Design Inhibitors Of Zinc Dependent Enzymes Book PDF
✏Book Title : Application of Computer based Methods to Design Inhibitors of Zinc dependent Enzymes
✏Author : Jelena Melesina
✏Publisher :
✏Release Date : 2018*
✏Pages :
✏ISBN : OCLC:1061087798
✏Available Language : English, Spanish, And French

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✏Application of Computer based Methods to Design Inhibitors of Zinc dependent Enzymes Book Summary : Zinc-dependent enzymes; HDAC; LpxC; computer-aided drug design; molecular modeling; homology modeling; molecular docking; binding free energy calculations; virtual screening; antiparasitic

📒Drug Discovery Research ✍ Ziwei Huang

Drug Discovery Research Book PDF
✏Book Title : Drug Discovery Research
✏Author : Ziwei Huang
✏Publisher : John Wiley & Sons
✏Release Date : 2007-06-11
✏Pages : 464
✏ISBN : 0470131853
✏Available Language : English, Spanish, And French

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✏Drug Discovery Research Book Summary : Post Genomics Drug Discovery and Research explores and discusses some of the most important topics in post-genomics life and biopharmaceutical sciences. It provides an introduction to the field, outlining examples of many techniques currently used, as well as those still under development, which are important for the research of biopharmaceutical discovery in the post-genomics era. Integrates several developing and cutting-edge technologies and methods like bioinformatics, experimental therapeutics, and molecular recognition Includes discussion on topics such as: computer-aided ligand design; peptide and protein chemistry and synthesis; synthesis of active natural products; and the use of emerging technologies like proteomics, nanotechnology, or bioengineering.

In Silico Technologies In Drug Target Identification And Validation Book PDF
✏Book Title : In Silico Technologies in Drug Target Identification and Validation
✏Author : Darryl Leon
✏Publisher : CRC Press
✏Release Date : 2006-06-13
✏Pages : 504
✏ISBN : 9781420015737
✏Available Language : English, Spanish, And French

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✏In Silico Technologies in Drug Target Identification and Validation Book Summary : The pharmaceutical industry relies on numerous well-designed experiments involving high-throughput techniques and in silico approaches to analyze potential drug targets. These in silico methods are often predictive, yielding faster and less expensive analyses than traditional in vivo or in vitro procedures. In Silico Technologies in Drug Target Identification and Validation addresses the challenge of testing a growing number of new potential targets and reviews currently available in silico approaches for identifying and validating these targets. The book emphasizes computational tools, public and commercial databases, mathematical methods, and software for interpreting complex experimental data. The book describes how these tools are used to visualize a target structure, identify binding sites, and predict behavior. World-renowned researchers cover many topics not typically found in most informatics books, including functional annotation, siRNA design, pathways, text mining, ontologies, systems biology, database management, data pipelining, and pharmacogenomics. Covering issues that range from prescreening target selection to genetic modeling and valuable data integration, In Silico Technologies in Drug Target Identification and Validation is a self-contained and practical guide to the various computational tools that can accelerate the identification and validation stages of drug target discovery and determine the biological functionality of potential targets more effectively. Daniel E. Levy, editor of the Drug Discovery Series, is the founder of DEL BioPharma, a consulting service for drug discovery programs. He also maintains a blog that explores organic chemistry.

Computational Biochemistry And Biophysics Book PDF
✏Book Title : Computational Biochemistry and Biophysics
✏Author : Oren M. Becker
✏Publisher : CRC Press
✏Release Date : 2001-02-09
✏Pages : 512
✏ISBN : 9780824741402
✏Available Language : English, Spanish, And French

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✏Computational Biochemistry and Biophysics Book Summary : Covering theoretical methods and computational techniques in biomolecular research, this book focuses on approaches for the treatment of macromolecules, including proteins, nucleic acids, and bilayer membranes. It uses concepts in free energy calculations, conformational analysis, reaction rates, and transition pathways to calculate and interpret biomolecular properties gleaned from computer-generated membrane simulations. It also demonstrates comparative protein structure modeling, outlines computer-aided drug design, discusses Bayesian statistics in molecular and structural biology, and examines the RISM-SCF/MCSCF approach to chemical processes in solution.

Thermodynamics And Kinetics Of Drug Binding Book PDF
✏Book Title : Thermodynamics and Kinetics of Drug Binding
✏Author : György KeserĂŒ
✏Publisher : John Wiley & Sons
✏Release Date : 2015-03-09
✏Pages : 360
✏ISBN : 9783527673056
✏Available Language : English, Spanish, And French

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✏Thermodynamics and Kinetics of Drug Binding Book Summary : This practical reference for medicinal and pharmaceutical chemists combines the theoretical background with modern methods as well as applications from recent lead finding and optimization projects. Divided into two parts on the thermodynamics and kinetics of drug-receptor interaction, the text provides the conceptual and methodological basis for characterizing binding mechanisms for drugs and other bioactive molecules. It covers all currently used methods, from experimental approaches, such as ITC or SPR, right up to the latest computational methods. Case studies of real-life lead or drug development projects are also included so readers can apply the methods learned to their own projects. Finally, the benefits of a thorough binding mode analysis for any drug development project are summarized in an outlook chapter written by the editors.

Molecular Mechanics Across Chemistry Book PDF
✏Book Title : Molecular Mechanics Across Chemistry
✏Author : Anthony K. RappĂ©
✏Publisher : University Science Books
✏Release Date : 1997-05-07
✏Pages : 444
✏ISBN : 0935702776
✏Available Language : English, Spanish, And French

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✏Molecular Mechanics Across Chemistry Book Summary : The remarkable breadth of modern molecular mechanics iscovered in this textbook developed for an undergraduate orfirst-time course on molecular mechanics. The book uses acase-study approach designed to give readers exposure to therelevance and utility of molecular mechanics as well as theopportunity to study a particular problem and its solution indepth.

📒Molecular Docking Towards Drug Discovery ✍ Daniel Andrew Gschwend

Molecular Docking Towards Drug Discovery Book PDF
✏Book Title : Molecular Docking Towards Drug Discovery
✏Author : Daniel Andrew Gschwend
✏Publisher :
✏Release Date : 1995
✏Pages : 364
✏ISBN : UCAL:X66937
✏Available Language : English, Spanish, And French

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✏Molecular Docking Towards Drug Discovery Book Summary :

📒Transactions On Edutainment Ii ✍ Abdennour El Rhalibi

Transactions On Edutainment Ii Book PDF
✏Book Title : Transactions on Edutainment II
✏Author : Abdennour El Rhalibi
✏Publisher : Springer Science & Business Media
✏Release Date : 2009-07-28
✏Pages : 313
✏ISBN : 9783642032707
✏Available Language : English, Spanish, And French

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✏Transactions on Edutainment II Book Summary : This volume contains a selection of outstanding contributions from GDTW 2008, the 6th International Conference in Game Design and Technology, which took place in the UK, in November 2008, and Cyberworlds 2008, held in Hangzhou, China, in September 2008.