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Chemoinformatics And Bioinformatics In The Pharmaceutical Sciences

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Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences Book
Author : Navneet Sharma,Himanshu Ojha,Pawan Raghav,Ramesh K. Goyal
Publisher : Elsevier
Release : 2021-05-21
ISBN : 0128217480
Language : En, Es, Fr & De

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Book Description :

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences brings together two very important fields in pharmaceutical sciences that have been mostly seen as diverging from each other: chemoinformatics and bioinformatics. As developing drugs is an expensive and lengthy process, technology can improve the cost, efficiency and speed at which new drugs can be discovered and tested. This book presents some of the growing advancements of technology in the field of drug development and how the computational approaches explained here can reduce the financial and experimental burden of the drug discovery process. This book will be useful to pharmaceutical science researchers and students who need basic knowledge of computational techniques relevant to their projects. Bioscientists, bioinformaticians, computational scientists, and other stakeholders from industry and academia will also find this book helpful. Provides practical information on how to choose and use appropriate computational tools Presents the wide, intersecting fields of chemo-bio-informatics in an easily-accessible format Explores the fundamentals of the emerging field of chemoinformatics and bioinformatics

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences Book
Author : Navneet Sharma,Himanshu Ojha,Pawan Raghav,Ramesh K. Goyal
Publisher : Academic Press
Release : 2021-05-21
ISBN : 0128217472
Language : En, Es, Fr & De

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Book Description :

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences brings together two very important fields in pharmaceutical sciences that have been mostly seen as diverging from each other: chemoinformatics and bioinformatics. As developing drugs is an expensive and lengthy process, technology can improve the cost, efficiency and speed at which new drugs can be discovered and tested. This book presents some of the growing advancements of technology in the field of drug development and how the computational approaches explained here can reduce the financial and experimental burden of the drug discovery process. This book will be useful to pharmaceutical science researchers and students who need basic knowledge of computational techniques relevant to their projects. Bioscientists, bioinformaticians, computational scientists, and other stakeholders from industry and academia will also find this book helpful. Provides practical information on how to choose and use appropriate computational tools Presents the wide, intersecting fields of chemo-bio-informatics in an easily-accessible format Explores the fundamentals of the emerging field of chemoinformatics and bioinformatics

Chemoinformatics and Advanced Machine Learning Perspectives Complex Computational Methods and Collaborative Techniques

Chemoinformatics and Advanced Machine Learning Perspectives  Complex Computational Methods and Collaborative Techniques Book
Author : Lodhi, Huma,Yamanishi, Yoshihiro
Publisher : IGI Global
Release : 2010-07-31
ISBN : 1615209123
Language : En, Es, Fr & De

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Book Description :

"This book is a timely compendium of key elements that are crucial for the study of machine learning in chemoinformatics, giving an overview of current research in machine learning and their applications to chemoinformatics tasks"--Provided by publisher.

Pharmaceutical Data Mining

Pharmaceutical Data Mining Book
Author : Konstantin V. Balakin
Publisher : John Wiley & Sons
Release : 2009-11-19
ISBN : 9780470567616
Language : En, Es, Fr & De

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Book Description :

Leading experts illustrate how sophisticated computational data mining techniques can impact contemporary drug discovery and development In the era of post-genomic drug development, extracting and applying knowledge from chemical, biological, and clinical data is one of the greatest challenges facing the pharmaceutical industry. Pharmaceutical Data Mining brings together contributions from leading academic and industrial scientists, who address both the implementation of new data mining technologies and application issues in the industry. This accessible, comprehensive collection discusses important theoretical and practical aspects of pharmaceutical data mining, focusing on diverse approaches for drug discovery—including chemogenomics, toxicogenomics, and individual drug response prediction. The five main sections of this volume cover: A general overview of the discipline, from its foundations to contemporary industrial applications Chemoinformatics-based applications Bioinformatics-based applications Data mining methods in clinical development Data mining algorithms, technologies, and software tools, with emphasis on advanced algorithms and software that are currently used in the industry or represent promising approaches In one concentrated reference, Pharmaceutical Data Mining reveals the role and possibilities of these sophisticated techniques in contemporary drug discovery and development. It is ideal for graduate-level courses covering pharmaceutical science, computational chemistry, and bioinformatics. In addition, it provides insight to pharmaceutical scientists, principal investigators, principal scientists, research directors, and all scientists working in the field of drug discovery and development and associated industries.

Cheminformatics and its Applications

Cheminformatics and its Applications Book
Author : Amalia Stefaniu,Azhar Rasul,Ghulam Hussain
Publisher : BoD – Books on Demand
Release : 2020-07-15
ISBN : 1838800670
Language : En, Es, Fr & De

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Book Description :

Cheminformatics has emerged as an applied branch of Chemistry that involves multidisciplinary knowledge, connecting related fields such as chemistry, computer science, biology, pharmacology, physics, and mathematical statistics.The book is organized in two sections, including multiple aspects related to advances in the development of informatic tools and their specific use in compound structure databases with various applications in life sciences, mainly in medicinal chemistry, for identification and development of new therapeutically active molecules. The book covers aspects related to genomic analysis, semantic similarity, chemometrics, pattern recognition techniques, chemical reactivity prediction, drug-likeness assessment, bioavailability, biological target recognition, machine-based drug discovery and design. Results from various computational tools and methods are discussed in the context of new compound design and development, sharing promising opportunities, and perspectives.

Big Data Analytics in Chemoinformatics and Bioinformatics

Big Data Analytics in Chemoinformatics and Bioinformatics Book
Author : Subhash C. Basak,Marjan Vračko
Publisher : Elsevier
Release : 2022-12-09
ISBN : 0323857140
Language : En, Es, Fr & De

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Book Description :

Big Data Analytics in Chemoinformatics and Bioinformatics: With Applications to Computer-Aided Drug Design, Cancer Biology, Emerging Pathogens and Computational Toxicology provides an up-to-date presentation of big data analytics methods and their applications in diverse fields. The proper management of big data for decision-making in scientific and social issues is of paramount importance. This book gives researchers the tools they need to solve big data problems in these fields. It begins with a section on general topics that all readers will find useful and continues with specific sections covering a range of interdisciplinary applications. Here, an international team of leading experts review their respective fields and present their latest research findings, with case studies used throughout to analyze and present key information. Brings together the current knowledge on the most important aspects of big data, including analysis using deep learning and fuzzy logic, transparency and data protection, disparate data analytics, and scalability of the big data domain Covers many applications of big data analysis in diverse fields such as chemistry, chemoinformatics, bioinformatics, computer-assisted drug/vaccine design, characterization of emerging pathogens, and environmental protection Highlights the considerable benefits offered by big data analytics to science, in biomedical fields and in industry

Computational Approaches in Cheminformatics and Bioinformatics

Computational Approaches in Cheminformatics and Bioinformatics Book
Author : Rajarshi Guha,Andreas Bender
Publisher : John Wiley & Sons
Release : 2011-11-30
ISBN : 1118131428
Language : En, Es, Fr & De

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Book Description :

A breakthrough guide employing knowledge that unites cheminformatics and bioinformatics as innovation for the future Bridging the gap between cheminformatics and bioinformatics for the first time, Computational Approaches in Cheminformatics and Bioinformatics provides insight on how to blend these two sciences for progressive research benefits. It describes the development and evolution of these fields, how chemical information may be used for biological relations and vice versa, the implications of these new connections, and foreseeable developments in the future. Using algorithms and domains as workflow tools, this revolutionary text drives bioinformaticians to consider chemical structure, and similarly, encourages cheminformaticians to consider large biological systems such as protein targets and networks. Computational Approaches in Cheminformatics and Bioinformatics covers: Data sources available for modelling and prediction purposes Developments of conventional Quantitative Structure-Activity Relationships (QSAR) Computational tools for manipulating chemical and biological data Novel ways of probing the interactions between small molecules and proteins Also including insight from public (NIH), academic, and industrial sources (Novartis, Pfizer), this book offers expert knowledge to aid scientists through industry and academic study. The invaluable applications for drug discovery, cellular and molecular biology, enzymology, and metabolism make Computational Approaches in Cheminformatics and Bioinformatics the essential guidebook for evolving drug discovery research and alleviating the issue of chemical control and manipulation of various systems.

Open Source Software in Life Science Research

Open Source Software in Life Science Research Book
Author : Lee Harland,Mark Forster
Publisher : Elsevier
Release : 2012-10-31
ISBN : 1908818247
Language : En, Es, Fr & De

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Book Description :

The free/open source approach has grown from a minor activity to become a significant producer of robust, task-orientated software for a wide variety of situations and applications. To life science informatics groups, these systems present an appealing proposition - high quality software at a very attractive price. Open source software in life science research considers how industry and applied research groups have embraced these resources, discussing practical implementations that address real-world business problems. The book is divided into four parts. Part one looks at laboratory data management and chemical informatics, covering software such as Bioclipse, OpenTox, ImageJ and KNIME. In part two, the focus turns to genomics and bioinformatics tools, with chapters examining GenomicsTools and EBI Atlas software, as well as the practicalities of setting up an ‘omics’ platform and managing large volumes of data. Chapters in part three examine information and knowledge management, covering a range of topics including software for web-based collaboration, open source search and visualisation technologies for scientific business applications, and specific software such as DesignTracker and Utopia Documents. Part four looks at semantic technologies such as Semantic MediaWiki, TripleMap and Chem2Bio2RDF, before part five examines clinical analytics, and validation and regulatory compliance of free/open source software. Finally, the book concludes by looking at future perspectives and the economics and free/open source software in industry. Discusses a broad range of applications from a variety of sectors Provides a unique perspective on work normally performed behind closed doors Highlights the criteria used to compare and assess different approaches to solving problems

Practical Chemoinformatics

Practical Chemoinformatics Book
Author : Muthukumarasamy Karthikeyan,Renu Vyas
Publisher : Springer
Release : 2014-05-06
ISBN : 8132217802
Language : En, Es, Fr & De

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Book Description :

Chemoinformatics is equipped to impact our life in a big way mainly in the fields of chemical, medical and material sciences. This book is a product of several years of experience and passion for the subject written in a simple lucid style to attract the interest of the student community who wish to master chemoinformatics as a career. The topics chosen cover the entire spectrum of chemoinformatics activities (methods, data and tools). The algorithms, open source databases, tutorials supporting theory using standard datasets, guidelines, questions and do it yourself exercises will make it valuable to the academic research community. At the same time every chapter devotes a section on development of new software tools relevant for the growing pharmaceutical, fine chemicals and life sciences industry. The book is intended to assist beginners to hone their skills and also constitute an interesting reading for the experts.

Cheminformatics and Bioinformatics at the Interface with Systems Biology

Cheminformatics and Bioinformatics at the Interface with Systems Biology Book
Author : Aman Chandra Kaushik,Dongqing Wei,Shakti Sahi,Ajay Kumar,Zhengtian Yu
Publisher : Unknown
Release : 2022-05-24
ISBN : 9781839161629
Language : En, Es, Fr & De

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Book Description :

Addressing the fundamental aspects of the various computational tools for drug discovery, this book compiles recent bioinformatics and chemoinformatics approaches, and their integration with systems biology.

Drug Discovery and Development

Drug Discovery and Development Book
Author : Ramarao Poduri
Publisher : Springer Nature
Release : 2021-02-15
ISBN : 9811555346
Language : En, Es, Fr & De

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Book Description :

This book describes the processes that are involved in the development of new drugs. The authors discuss the history, role of natural products and concept of receptor interactions with regard to the initial stages of drug discovery. In a single, highly readable volume, it outlines the basics of pharmacological screening, drug target identification, and genetics involved in early drug discovery. The final chapters introduce readers to stem therapeutics, pharmacokinetics, pharmacovigilance, and toxicological testing. Given its scope, the book will enable research scholars, professionals and young scientists to understand the key fundamentals of drug discovery, including stereochemistry, pharmacokinetics, clinical trials, statistics and toxicology.

Dietary Polyphenols in Human Diseases

Dietary Polyphenols in Human Diseases Book
Author : Mithun Rudrapal
Publisher : CRC Press
Release : 2022-12-29
ISBN : 1000803236
Language : En, Es, Fr & De

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Book Description :

Diets rich in plant polyphenols or dietary polyphenols are the subject of increasing scientific interest because of their diverse range of health benefits and medicinal uses. This book, Dietary Polyphenols in Human Diseases: Advances and Challenges in Drug Discovery, fills the gap that exists in the current knowledge by presenting the latest information in the area of polyphenol-based drug discovery research. The book focuses on the current understanding of the beneficial effects on human health of diets rich in polyphenols and/or polyphenolic compounds derived from dietary sources (plant-based foods) and their possible preventive role in the management of chronic human diseases. In addition, biochemical mechanisms involved in the antioxidative effect of dietary polyphenols along with their bioavailability, pharmacokinetic, and toxicological considerations are also discussed herein. Key Features Presents health benefits and medicinal importance of dietary polyphenols having antioxidative effects and their possible preventive role against oxidative stress (OS)-induced chronic human diseases. Summarizes the latest understanding of the biochemical mechanism(s) involved in the antioxidative action of dietary polyphenols along with their bioavailability, pharmacokinetic, and toxicological considerations. Highlights novel approaches of drug discovery from dietary polyphenols through computational screening of bioactive phytochemical components. With contributions by a global team of experts (academics, scientists, and researchers), this book is intended to be a useful resource for a wider audience, particularly those working in the area of drug discovery and development research, such as discovery scientists, pharmaceutical scientists (R&D), formulation scientists, medicinal chemists, pharmacologists, toxicologists, phytochemists, biochemists, clinicians, researchers, students, teachers, and many others.

Pharmaceutical Sciences Breakthroughs in Research and Practice

Pharmaceutical Sciences  Breakthroughs in Research and Practice Book
Author : Management Association, Information Resources
Publisher : IGI Global
Release : 2016-12-28
ISBN : 1522517634
Language : En, Es, Fr & De

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Book Description :

The delivery of optimal pharmaceutical services to patients is a pivotal concern in the healthcare field. By examining current trends and techniques in the industry, processes can be maintained and improved. Pharmaceutical Sciences: Breakthroughs in Research and Practice provides comprehensive coverage of the latest innovations and advancements for pharmaceutical applications. Focusing on emerging drug development techniques and drug delivery for improved health outcomes, this book is ideally designed for medical professionals, pharmacists, researchers, academics, and upper-level students within the growing pharmaceutical industry.

Chemoinformatics

Chemoinformatics Book
Author : Johann Gasteiger,Thomas Engel
Publisher : John Wiley & Sons
Release : 2006-12-13
ISBN : 3527606505
Language : En, Es, Fr & De

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Book Description :

This first work to be devoted entirely to this increasingly important field, the "Textbook" provides both an in-depth and comprehensive overview of this exciting new area. Edited by Johann Gasteiger and Thomas Engel, the book provides an introduction to the representation of molecular structures and reactions, data types and databases/data sources, search methods, methods for data analysis as well as such applications as structure elucidation, reaction simulation, synthesis planning and drug design. A "hands-on" approach with step-by-step tutorials and detailed descriptions of software tools and Internet resources allows easy access for newcomers, advanced users and lecturers alike. For a more detailed presentation, users are referred to the "Handbook of Chemoinformatics", which will be published separately. Johann Gasteiger is the recipient of the 1991 Gmelin-Beilstein Medal of the German Chemical Society for Achievements in Computer Chemistry, and the Herman Skolnik Award of the Division of Chemical Information of the American Chemical Society (ACS) in 1997. Thomas Engel joined the research group headed by Johann Gasteiger at the University of Erlangen-Nuremberg and is a specialist in chemoinformatics.

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 :

"This book is the first monograph to summarize the innovative applications of efficient chemoinformatics approaches towards 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 monograph covers chemoinformatics approaches applicable to virtual screening of very large collections of chemical compounds to identify novel biologically active molecules. The discussed approaches rely on chemoinformatics concepts such as the representation of molecules using multiple descriptors of chemical structures, advanced chemical similarity calculations in multidimensional descriptor spaces, and machine learning and data mining approaches. Ligand-based approaches, which are in the focus of this work, are more computationally efficient compared to structure-based virtual screening."--BOOK JACKET.

Structural Bioinformatics Applications in Preclinical Drug Discovery Process

Structural Bioinformatics  Applications in Preclinical Drug Discovery Process Book
Author : C. Gopi Mohan
Publisher : Springer
Release : 2019-01-10
ISBN : 3030052826
Language : En, Es, Fr & De

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Book Description :

This book reviews the advances and challenges of structure-based drug design in the preclinical drug discovery process, addressing various diseases, including malaria, tuberculosis and cancer. Written by internationally recognized researchers, this edited book discusses how the application of the various in-silico techniques, such as molecular docking, virtual screening, pharmacophore modeling, molecular dynamics simulations, and residue interaction networks offers insights into pharmacologically active novel molecular entities. It presents a clear concept of the molecular mechanism of different drug targets and explores methods to help understand drug resistance. In addition, it includes chapters dedicated to natural-product- derived medicines, combinatorial drug discovery, the CryoEM technique for structure-based drug design and big data in drug discovery. The book offers an invaluable resource for graduate and postgraduate students, as well as for researchers in academic and industrial laboratories working in the areas of chemoinformatics, medicinal and pharmaceutical chemistry and pharmacoinformatics.

Anticancer Drug Development

Anticancer Drug Development Book
Author : Bruce C. Baguley,David J. Kerr
Publisher : Elsevier
Release : 2001-11-17
ISBN : 0080490441
Language : En, Es, Fr & De

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Book Description :

Here in a single source is a complete spectrum of ideas on the development of new anticancer drugs. Containing concise reviews of multidisciplinary fields of research, this book offers a wealth of ideas on current and future molecular targets for drug design, including signal transduction, the cell division cycle, and programmed cell death. Detailed descriptions of sources for new drugs and methods for testing and clinical trial design are also provided. One work that can be consulted for all aspects of anticancer drug development Concise reviews of research fields, combined with practical scientific detail, written by internationally respected experts A wealth of ideas on current and future molecular targets for drug design, including signal transduction, the cell division cycle, and programmed cell death Detailed descriptions of the sources of new anticancer drugs, including combinatorial chemistry, phage display, and natural products Discussion of how new drugs can be tested in preclinical systems, including the latest technology of robotic assay systems, cell culture, and experimental animal techniques Hundreds of references that allow the reader to access relevant scientific and medical literature Clear illustrations, some in color, that provide both understanding of the field and material for teaching

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.

Preclinical Development Handbook

Preclinical Development Handbook Book
Author : Shayne Cox Gad
Publisher : John Wiley & Sons
Release : 2008-03-21
ISBN : 0470249021
Language : En, Es, Fr & De

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Book Description :

A clear, straightforward resource to guide you through preclinical drug development Following this book's step-by-step guidance, you can successfully initiate and complete critical phases of preclinical drug development. The book serves as a basic, comprehensive reference to prioritizing and optimizing leads, dose formulation, ADME, pharmacokinetics, modeling, and regulations. This authoritative, easy-to-use resource covers all the issues that need to be considered and provides detailed instructions for current methods and techniques. Each chapter is written by one or more leading experts in the field. These authors, representing the many disciplines involved in preclinical toxicology screening and testing, give you the tools needed to apply an effective multidisciplinary approach. The editor has carefully reviewed all the chapters to ensure that each one is thorough, accurate, and clear. Among the key topics covered are: * Modeling and informatics in drug design * Bioanalytical chemistry * Absorption of drugs after oral administration * Transporter interactions in the ADME pathway of drugs * Metabolism kinetics * Mechanisms and consequences of drug-drug interactions Each chapter offers a full exploration of problems that may be encountered and their solutions. The authors also set forth the limitations of various methods and techniques used in determining the safety and efficacy of a drug during the preclinical stage. This publication should be readily accessible to all pharmaceutical scientists involved in preclinical testing, enabling them to perform and document preclinical safety tests to meet all FDA requirements before clinical trials may begin.

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.