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Concepts And Experimental Protocols Of Modelling And Informatics In Drug Design

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Concepts and Experimental Protocols of Modelling and Informatics in Drug Design

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design Book
Author : Om Silakari,Pankaj Kumar Singh
Publisher : Academic Press
Release : 2020-11-05
ISBN : 0128205474
Language : En, Es, Fr & De

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Book Description :

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design discusses each experimental protocol utilized in the field of bioinformatics, focusing especially on computer modeling for drug development. It helps the user in understanding the field of computer-aided molecular modeling (CAMM) by presenting solved exercises and examples. The book discusses topics such as fundamentals of molecular modeling, QSAR model generation, protein databases and how to use them to select and analyze protein structure, and pharmacophore modeling for drug targets. Additionally, it discusses data retrieval system, molecular surfaces, and freeware and online servers. The book is a valuable source for graduate students and researchers on bioinformatics, molecular modeling, biotechnology and several members of biomedical field who need to understand more about computer-aided molecular modeling. Presents exercises with solutions to aid readers in validating their own protocol Brings a thorough interpretation of results of each exercise to help readers compare them to their own study Explains each parameter utilized in the algorithms to help readers understand and manipulate various features of molecules and target protein to design their study

Quantitative Molecular Pharmacology and Informatics in Drug Discovery

Quantitative Molecular Pharmacology and Informatics in Drug Discovery Book
Author : Michael Lutz,Terry Kenakin
Publisher : John Wiley & Sons
Release : 2000-01-10
ISBN : 9780471988618
Language : En, Es, Fr & De

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Book Description :

Quantitative Molecular Pharmacology and Informatics in Drug Discovery Michael Lutz, Section Head, Cheminformatics Group and Terry Kenakin, Principal Research Scientist, Glaxo Wellcome Research and Development, Research Triangle Park, NC, USA Quantitative Molecular Pharmacology and Informatics in Drug Discovery combines pharmacology, genetics and statistics to provide a complete guide to the modern drug discovery process. The book discusses the pharmacology of drug testing and provides a detailed description of the statistical methods used to analyze the resulting data. Application of genetic and genomic tools for identification of biological targets is reviewed in the context of drug discovery projects. Covering both the theoretical principles upon which the techniques are based and the practicalities of drug discovery, this informative guide. * outlines in step-by-step detail the advantages and disadvantages of each technology and approach and links these to the type of chemical target being sought after in the drug discovery process; and, * provides excellent demonstrations of how to use powerful pharmacological and statistical tools to optimize high-throughput screening assays. Written by two internationally known and well-regarded experts, this book is an essential reference for research and development scientists working in the pharmaceutical and biotechnology industries. It will also be useful for postgraduates studying pharmacology and applied statistics.

Biomarkers in Drug Development

Biomarkers in Drug Development Book
Author : Michael R. Bleavins,Claudio Carini,Mallé Jurima-Romet,Ramin Rahbari
Publisher : John Wiley & Sons
Release : 2011-09-20
ISBN : 1118210425
Language : En, Es, Fr & De

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Book Description :

Discover how biomarkers can boost the success rate of drugdevelopment efforts As pharmaceutical companies struggle to improve the success rateand cost-effectiveness of the drug development process, biomarkershave emerged as a valuable tool. This book synthesizes and reviewsthe latest efforts to identify, develop, and integrate biomarkersas a key strategy in translational medicine and the drugdevelopment process. Filled with case studies, the bookdemonstrates how biomarkers can improve drug development timelines,lower costs, facilitate better compound selection, reducelate-stage attrition, and open the door to personalizedmedicine. Biomarkers in Drug Development is divided into eightparts: Part One offers an overview of biomarkers and their role in drugdevelopment. Part Two highlights important technologies to help researchersidentify new biomarkers. Part Three examines the characterization and validation processfor both drugs and diagnostics, and provides practical advice onappropriate statistical methods to ensure that biomarkers fulfilltheir intended purpose. Parts Four through Six examine the application of biomarkers indiscovery, preclinical safety assessment, clinical trials, andtranslational medicine. Part Seven focuses on lessons learned and the practical aspectsof implementing biomarkers in drug development programs. Part Eight explores future trends and issues, including dataintegration, personalized medicine, and ethical concerns. Each of the thirty-eight chapters was contributed by one or moreleading experts, including scientists from biotechnology andpharmaceutical firms, academia, and the U.S. Food and DrugAdministration. Their contributions offer pharmaceutical andclinical researchers the most up-to-date understanding of thestrategies used for and applications of biomarkers in drugdevelopment.

Chemoinformatics in Drug Discovery

Chemoinformatics in Drug Discovery Book
Author : Tudor I. Oprea
Publisher : John Wiley & Sons
Release : 2006-03-06
ISBN : 3527604200
Language : En, Es, Fr & De

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Book Description :

This handbook provides the first-ever inside view of today's integrated approach to rational drug design. Chemoinformatics experts from large pharmaceutical companies, as well as from chemoinformatics service providers and from academia demonstrate what can be achieved today by harnessing the power of computational methods for the drug discovery process. With the user rather than the developer of chemoinformatics software in mind, this book describes the successful application of computational tools to real-life problems and presents solution strategies to commonly encountered problems. It shows how almost every step of the drug discovery pipeline can be optimized and accelerated by using chemoinformatics tools -- from the management of compound databases to targeted combinatorial synthesis, virtual screening and efficient hit-to-lead transition. An invaluable resource for drug developers and medicinal chemists in academia and industry.

Bioinformatics

Bioinformatics Book
Author : Dev Bukhsh Singh,Rajesh Kumar Pathak
Publisher : Academic Press
Release : 2021-10-21
ISBN : 0323900054
Language : En, Es, Fr & De

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Book Description :

Bioinformatics: Methods and Applications provides a thorough and detailed description of principles, methods, and applications of bioinformatics in different areas of life sciences. It presents a compendium of many important topics of current advanced research and basic principles/approaches easily applicable to diverse research settings. The content encompasses topics such as biological databases, sequence analysis, genome assembly, RNA sequence data analysis, drug design, and structural and functional analysis of proteins. In addition, it discusses computational approaches for vaccine design, systems biology and big data analysis, and machine learning in bioinformatics. It is a valuable source for bioinformaticians, computer biologists, and members of biomedical field who needs to learn bioinformatics approaches to apply to their research and lab activities. Covers basic and more advanced developments of bioinformatics with a diverse and interdisciplinary approach to fulfill the needs of readers from different backgrounds Explains in a practical way how to decode complex biological problems using computational approaches and resources Brings case studies, real-world examples and several protocols to guide the readers with a problem-solving approach

Chemoinformatics Approaches to Structure and Ligand Based Drug Design

Chemoinformatics Approaches to Structure  and Ligand Based Drug Design Book
Author : Adriano D. Andricopulo,Leonardo L. G. Ferreira
Publisher : Frontiers Media SA
Release : 2019-02-05
ISBN : 2889457443
Language : En, Es, Fr & De

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Book Description :

Chemoinformatics is paramount to current drug discovery. Structure- and ligand-based drug design strategies have been used to uncover hidden patterns in large amounts of data, and to disclose the molecular aspects underlying ligand-receptor interactions. This Research Topic aims to share with a broad audience the most recent trends in the use of chemoinformatics in drug design. To that end, experts in all areas of drug discovery have made their knowledge available through a series of articles that report state-of-the-art approaches. Readers are provided with outstanding contributions focusing on a wide variety of topics which will be of great value to those interested in the many different and exciting facets of drug design.

Chemoinformatics Approaches to Virtual Screening

Chemoinformatics Approaches to Virtual Screening Book
Author : Alexandre Varnek,Alexander Tropsha
Publisher : Unknown
Release : 2008
ISBN : 9781847558879
Language : En, Es, Fr & De

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Book Description :

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.

Current Methods In Medicinal Chemistry And Biological Physics

Current Methods In Medicinal Chemistry And Biological Physics Book
Author : Carlton A. Taft
Publisher : Unknown
Release : 2008-01-01
ISBN : 9788130802923
Language : En, Es, Fr & De

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Book Description :

This book is aimed at, from students to advanced researchers, for anyone that is interested or works with current experimental and theoretical methods in medicinal chemistry and biological physics, with particular interest in chemoinformatics, bioinformatics, molecular modeling, QSAR, spectrometry, molecular biology and combinatorial chemistry for many therapeutic purposes. This book attempts to convey something of the fascination of working in these multidisciplinar areas, which overlap knowledge of chemistry, physics, biochemistry, biology and pharmacology. This second volume, in particular, contains 11 chapters, of which 6 are related to theoretical methods in medicinal chemistry and at least 5 deal with experimental/mixed methods. In the modern computational medicinal chemistry, quantum mechanics (QM) plays an important role since the associated methods can describe molecular energies, bond breaking or forming, charge transfer and polarization effects. Historically in drug design, QM ligand-based applications were devoted to investigations of electronic features, and they have also been routinely used in the development of quantum descriptors in quantitative structure-activity relationships (QSAR) approaches. In chapter 1, we present an overview of the state-of-the-art of quantum methods currently used in medicinal chemistry. Molecular Dynamics (MD) simulation is a sophisticated molecular modeling technique useful to describe molecular structures and macroscopic properties in very large molecular systems comprising hundreds or even thousands of atoms. In the field of drug discovery, MD simulation has been widely used to understand the biomolecule structure, drug and biomolecule interactions. The chapter 2 outlines the theory and practical details of MD approach and focuses on its application in studies of prediction of binding affinities for putative receptor-ligand complexes. In chapter 3 we discuss the important role of the homology modeling procedure in the drug discovery process. This strategy, associated with computational power and more sophisticated and robust algorithms, has been used to predict properties, energies, conformations and support the binding modes of ligands inside their receptor sites. This approach is vital in structure-based drug design (SBBD), since it can quickly predict the tertiary structure of the target whose structure has not been experimentally solved. In drug discovery research, a massive dataset of information is involved and the high throughput screening of typically millions of compounds plays an important role. Different docking protocols can be combined in order to predict binding models and affinities of a ligand with a target receptor, selecting as example the best drug-like compound candidates to further experimental assays, leading to a reduction in the time and cost of the drug discovery process. In the chapter 4, we discuss the general basis and aspects of this approach, presenting some successful cases in drug discovery. Structure-based approaches have increasingly demonstrated their value in drug design. The impact of these technologies on early discovery and lead optimization is significant. Although there is a multiplicity of different approaches being employed in early stages of drug discovery, structure-based drug design (SBDD) is one of the most powerful techniques, and has been used quite frequently by scientists in the pharmaceutical industry as well as in academic laboratories over the past twenty years. The evolution of medicinal chemistry has resulted in an increase in the number of successful applications of structure-based approaches. Some case studies are presented in chapter 5, exploring the value of structure-based virtual screening (SBVS) approaches in drug design, highlighting the identification of novel, potent and selective receptor modulators with drug like properties. Drug discovery has moved toward more rational strategies based on our increasing understanding of the fundamental principles of protein-ligand interactions. The combination of available knowledge of several 3D protein structures with hundreds of thousands of commercially available small molecules has attracted the attention of scientists from all over the world for the application of structure-based pharmacophore strategies. Pharmacophore approaches offer timely and cost-effective ways to identify new drug-like ligands for a variety of biological targets, and their utility in drug design is unquestionable. In the chapter 6, the understanding and limitations of this approach in drug R&D are discussed. Modern molecular biology has inundated drug discovery organizations with countless potential novel drug targets. A foremost challenge for the researchers is to validate this asset of targets with bioactive small molecules (bioproducts can also be included). Eventually, they will be developed into drugs for the more promising targets. The difficulty of finding a good small-molecule starting point is at the beginning of the searching for a proper chemical space that is well related to biological space. Drugs that are small molecules and act at enzyme targets account for over 50% of all medicines in therapeutically use in the marketplace. It is for this reason that chapter 7 take thermodynamics of the small molecule-target enzyme interactions into account to a limited scope. So far, the main purpose of this chapter is to provide a guidance profile of biocalorimetry and its role in drug discovery and development. The chapter 8 intends to describe how proteomes can be analyzed and studied. It addresses some available databases and bioinformatics tools. The description of certain instrumentation, such as mass spectrometry is also presented, but not highly detailed. The aim of chapter 9 is to introduce the reader to the wide spectrum of tools currently available in the drug validation process. With the conclusion of the human genome sequencing, an increase demand for target validation follows the development of high throughput techniques used in the identification of potential new drugs. In vitro technology as the RNA interference (RNAi) and recombinant protein array together with advances on the in vivo technology as the development of transgenic animals, including here the humanized ones, will certainly improve the safety of future clinical trials processes and ultimately play an important role in the treatment of several human diseases. A therapeutically significant drug may have limited utilization in clinical practice because of various shortcomings like poor organoleptic properties (chloranphenicol), poor bioavailability (ampicilin), lack of site specificity (antineoplastic agents), incomplete absorption (epinephrine), poor aqueous solubility (corticosteroids), high first-pass metabolism (propranolol), low chemical stability (penicillin), high toxicity (thalidomide) or other adverse effects. Sometimes, an adequate pharmaceutical formulation can overcome these drawbacks, but often the galenic formulation is inoperant and a

Chemoinformatics for Drug Discovery

Chemoinformatics for Drug Discovery Book
Author : Jürgen Bajorath
Publisher : John Wiley & Sons
Release : 2013-09-25
ISBN : 1118743091
Language : En, Es, Fr & De

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Book Description :

Chemoinformatics strategies to improve drug discoveryresults With contributions from leading researchers in academia and thepharmaceutical industry as well as experts from the softwareindustry, this book explains how chemoinformatics enhances drugdiscovery and pharmaceutical research efforts, describing whatworks and what doesn't. Strong emphasis is put on tested and provenpractical applications, with plenty of case studies detailing thedevelopment and implementation of chemoinformatics methods tosupport successful drug discovery efforts. Many of these casestudies depict groundbreaking collaborations between academia andthe pharmaceutical industry. Chemoinformatics for Drug Discovery is logicallyorganized, offering readers a solid base in methods and models andadvancing to drug discovery applications and the design ofchemoinformatics infrastructures. The book features 15 chapters,including: What are our models really telling us? A practical tutorial onavoiding common mistakes when building predictive models Exploration of structure-activity relationships and transfer ofkey elements in lead optimization Collaborations between academia and pharma Applications of chemoinformatics in pharmaceuticalresearch—experiences at large international pharmaceuticalcompanies Lessons learned from 30 years of developing successfulintegrated chemoinformatic systems Throughout the book, the authors present chemoinformaticsstrategies and methods that have been proven to work inpharmaceutical research, offering insights culled from their owninvestigations. Each chapter is extensively referenced withcitations to original research reports and reviews. Integrating chemistry, computer science, and drug discovery,Chemoinformatics for Drug Discovery encapsulates the fieldas it stands today and opens the door to further advances.

Chemoinformatics

Chemoinformatics Book
Author : Jürgen Bajorath
Publisher : Springer Science & Business Media
Release : 2004
ISBN : 1592598021
Language : En, Es, Fr & De

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Book Description :

Well-recognized pioneers and investigators from diverse professional environments survey the key concepts in the field, describe cutting-edge methods, and provide exemplary pharmaceutical applications. The authors explain the theory behind the crucial concepts of molecular similarity and diversity, describe the challenging efforts to use chemoinformatics approaches to virtual and high-throughput screening, and illuminate the latest developments in multidimensional QSAR analysis. Other topics of interest include the use of partitioning algorithms and classification methods for analyzing large compound databases, screening sets, and virtual screening for active molecules; different approaches to target class-specific library design; and the generation of a novel class of molecular surface properties descriptors that can be readily calculated from 2D representations of molecular structures. Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery illuminates the conceptual and methodological diversity of this rapidly evolving field and offers instructive examples of cutting-edge applications in the drug discovery process. Understand the key concepts and novel methods behind chemoinformatics See cutting-edge chemoinformatic methods applied to the drug discovery process Appreciate the conceptual and methodological diversity of chemoinformatics Master the basics of machine learning, library design, and ADME modeling.

Clinical Research Informatics

Clinical Research Informatics Book
Author : Rachel L. Richesson,James E. Andrews
Publisher : Springer
Release : 2019-02-07
ISBN : 3319987798
Language : En, Es, Fr & De

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Book Description :

This extensively revised new edition comprehensively reviews the rise of clinical research informatics (CRI). It enables the reader to develop a thorough understanding of how CRI has developed and the evolving challenges facing the biomedical informatician in the modern clinical research environment. Emphasis is placed on the changing role of the consumer, and the need to merge clinical care delivery and research as part of a changing paradigm in global healthcare delivery. Clinical Research Informatics presents a detailed review of using informatics in the continually evolving clinical research environment. It represents a valuable textbook reference for all students and practising healthcare informaticians looking to learn and expand their understanding of this fast-moving and increasingly important discipline.

Behavioral Genetics of the Mouse Volume 2 Genetic Mouse Models of Neurobehavioral Disorders

Behavioral Genetics of the Mouse  Volume 2  Genetic Mouse Models of Neurobehavioral Disorders Book
Author : Susanna Pietropaolo,Frans Sluyter,Wim E. Crusio
Publisher : Cambridge University Press
Release : 2014-09-25
ISBN : 131606140X
Language : En, Es, Fr & De

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Book Description :

The second volume of Behavioral Genetics of the Mouse provides a comprehensive overview of the major genetically modified mouse lines used to model human neurobehavioral disorders; from disorders of perception, of autonomous and motor functions to social and cognitive syndromes, drug abuse and dependence as well as neurodegenerative pathologies. Mouse models obtained with different types of genetic manipulations (i.e. transgenic, knockout/in mice) are described in their pathological phenotypes, with a special emphasis on behavioral abnormalities. The major results obtained with many of the existing models are discussed in depth highlighting their strengths and limitations. A lasting reference, the thorough reviews offer an easy entrance into the extensive literature in this field, and will prove invaluable to students and specialists alike.

Chemoinformatics Approaches to Virtual Screening

Chemoinformatics Approaches to Virtual Screening Book
Author : Alexandre Varnek,Alex Tropsha
Publisher : Royal Society of Chemistry
Release : 2008
ISBN : 0854041443
Language : En, Es, Fr & De

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Book Description :

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.

Handbook of LC MS Bioanalysis

Handbook of LC MS Bioanalysis Book
Author : Wenkui Li,Jie Zhang,Francis L. S. Tse
Publisher : John Wiley & Sons
Release : 2013-09-03
ISBN : 111867135X
Language : En, Es, Fr & De

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Book Description :

Consolidates the information LC-MS bioanalytical scientistsneed to analyze small molecules and macromolecules The field of bioanalysis has advanced rapidly, propelled by newapproaches for developing bioanalytical methods, new liquidchromatographic (LC) techniques, and new mass spectrometric (MS)instruments. Moreover, there are a host of guidelines andregulations designed to ensure the quality of bioanalyticalresults. Presenting the best practices, experimental protocols, and thelatest understanding of regulations, this book offers acomprehensive review of LC-MS bioanalysis of small molecules andmacromolecules. It not only addresses the needs of bioanalyticalscientists working on routine projects, but also explores advancedand emerging technologies such as high-resolution mass spectrometryand dried blood spot microsampling. Handbook of LC-MS Bioanalysis features contributions froman international team of leading bioanalytical scientists. Theircontributions reflect a review of the latest findings, practices,and regulations as well as their own firsthand analyticallaboratory experience. The book thoroughly examines: Fundamentals of LC-MS bioanalysis in drug discovery, drugdevelopment, and therapeutic drug monitoring The current understanding of regulations governing LC-MSbioanalysis Best practices and detailed technical instructions for LC-MSbioanalysis method development, validation, and stabilityassessment of analyte(s) of interest Experimental guidelines and protocols for quantitative LC-MSbioanalysis of challenging molecules, including pro-drugs, acylglucuronides, N-oxides, reactive compounds, and photosensitive andautooxidative compounds With its focus on current bioanalytical practice, Handbook ofLC-MS Bioanalysis enables bioanalytical scientists to developand validate robust LC-MS assay methods, all in compliance withcurrent regulations and standards.

Behavioral Genetics of the Mouse

Behavioral Genetics of the Mouse Book
Author : Susanna Pietropaolo,Frans Sluyter,Wim E. Crusio
Publisher : Cambridge University Press
Release : 2014-09-25
ISBN : 1107044456
Language : En, Es, Fr & De

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Book Description :

A comprehensive and critical overview of the major genetically modified mouse lines used to model human neurobehavioral disorders.

Systems Medicine

Systems Medicine Book
Author : Anonim
Publisher : Academic Press
Release : 2020-08-24
ISBN : 0128160780
Language : En, Es, Fr & De

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Book Description :

Technological advances in generated molecular and cell biological data are transforming biomedical research. Sequencing, multi-omics and imaging technologies are likely to have deep impact on the future of medical practice. In parallel to technological developments, methodologies to gather, integrate, visualize and analyze heterogeneous and large-scale data sets are needed to develop new approaches for diagnosis, prognosis and therapy. Systems Medicine: Integrative, Qualitative and Computational Approaches is an innovative, interdisciplinary and integrative approach that extends the concept of systems biology and the unprecedented insights that computational methods and mathematical modeling offer of the interactions and network behavior of complex biological systems, to novel clinically relevant applications for the design of more successful prognostic, diagnostic and therapeutic approaches. This 3 volume work features 132 entries from renowned experts in the fields and covers the tools, methods, algorithms and data analysis workflows used for integrating and analyzing multi-dimensional data routinely generated in clinical settings with the aim of providing medical practitioners with robust clinical decision support systems. Importantly the work delves into the applications of systems medicine in areas such as tumor systems biology, metabolic and cardiovascular diseases as well as immunology and infectious diseases amongst others. This is a fundamental resource for biomedical students and researchers as well as medical practitioners who need to need to adopt advances in computational tools and methods into the clinical practice. Encyclopedic coverage: ‘one-stop’ resource for access to information written by world-leading scholars in the field of Systems Biology and Systems Medicine, with easy cross-referencing of related articles to promote understanding and further research Authoritative: the whole work is authored and edited by recognized experts in the field, with a range of different expertise, ensuring a high quality standard Digitally innovative: Hyperlinked references and further readings, cross-references and diagrams/images will allow readers to easily navigate a wealth of information

Encyclopedia of Bioinformatics and Computational Biology

Encyclopedia of Bioinformatics and Computational Biology Book
Author : Anonim
Publisher : Elsevier
Release : 2018-08-21
ISBN : 0128114320
Language : En, Es, Fr & De

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Book Description :

Encyclopedia of Bioinformatics and Computational Biology: ABC of Bioinformatics combines elements of computer science, information technology, mathematics, statistics and biotechnology, providing the methodology and in silico solutions to mine biological data and processes. The book covers Theory, Topics and Applications, with a special focus on Integrative –omics and Systems Biology. The theoretical, methodological underpinnings of BCB, including phylogeny are covered, as are more current areas of focus, such as translational bioinformatics, cheminformatics, and environmental informatics. Finally, Applications provide guidance for commonly asked questions. This major reference work spans basic and cutting-edge methodologies authored by leaders in the field, providing an invaluable resource for students, scientists, professionals in research institutes, and a broad swath of researchers in biotechnology and the biomedical and pharmaceutical industries. Brings together information from computer science, information technology, mathematics, statistics and biotechnology Written and reviewed by leading experts in the field, providing a unique and authoritative resource Focuses on the main theoretical and methodological concepts before expanding on specific topics and applications Includes interactive images, multimedia tools and crosslinking to further resources and databases

Pre Conference Research Topic 16th International Symposium on Schistosomiasis

Pre Conference Research Topic  16th International Symposium on Schistosomiasis Book
Author : Cristina Toscano Fonseca,Thiago Almeida Pereira,Roberta Lima Caldeira,Marina Moraes Mourão,Russ Russell Stothard
Publisher : Frontiers Media SA
Release : 2022-01-18
ISBN : 2889740668
Language : En, Es, Fr & De

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Book Description :

Download Pre Conference Research Topic 16th International Symposium on Schistosomiasis book written by Cristina Toscano Fonseca,Thiago Almeida Pereira,Roberta Lima Caldeira,Marina Moraes Mourão,Russ Russell Stothard, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Mathematical Modelling of Gas Phase Complex Reaction Systems Pyrolysis and Combustion

Mathematical Modelling of Gas Phase Complex Reaction Systems  Pyrolysis and Combustion Book
Author : Anonim
Publisher : Elsevier
Release : 2019-06-06
ISBN : 0444640886
Language : En, Es, Fr & De

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Book Description :

Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion, Volume 45, gives an overview of the different steps involved in the development and application of detailed kinetic mechanisms, mainly relating to pyrolysis and combustion processes. The book is divided into two parts that cover the chemistry and kinetic models and then the numerical and statistical methods. It offers a comprehensive coverage of the theory and tools needed, along with the steps necessary for practical and industrial applications. Details thermochemical properties and "ab initio" calculations of elementary reaction rates Details kinetic mechanisms of pyrolysis and combustion processes Explains experimental data for improving reaction models and for kinetic mechanisms assessment Describes surrogate fuels and molecular reconstruction of hydrocarbon liquid mixtures Describes pollutant formation in combustion systems Solves and validates the kinetic mechanisms using numerical and statistical methods Outlines optimal design of industrial burners and optimization and dynamic control of pyrolysis furnaces Outlines large eddy simulation of turbulent reacting flows

Fragment Based Drug Design

Fragment Based Drug Design Book
Author : Anonim
Publisher : Academic Press
Release : 2011-02-28
ISBN : 0123812755
Language : En, Es, Fr & De

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Book Description :

There are numerous excellent reviews on fragment-based drug discovery (FBDD), but there are to date no hand-holding guides or protocols with which one can embark on this orthogonal approach to complement traditional high throughput screening methodologies. This Methods in Enzymology volume offers the tools, practical approaches, and hit-to-lead examples on how to conduct FBDD screens. The chapters in this volume cover methods that have proven to be successful in generating leads from fragments, including chapters on how to apply computational techniques, nuclear magnetic resonance, surface plasma resonance, thermal shift and binding assays, protein crystallography, and medicinal chemistry in FBDD. Also elaborated by experienced researchers in FBDD are sample preparations of fragments, proteins, and GPCR as well as examples of how to generate leads from hits. Offers the tools, practical approaches, and hit-to-lead examples on how to conduct FBDD screens The chapters in this volume cover methods that have proven to be successful in generating leads from fragments, including chapters on how to apply computational techniques, nuclear magnetic resonance, surface plasma resonance, thermal shift and binding assays, protein crystallography, and medicinal chemistry in FBDD