Download or read book CADD and Informatics in Drug Discovery written by Mithun Rudrapal and published by Springer Nature. This book was released on 2023-05-12 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book updates knowledge on recent advances in computational, biophysical and bioinformatics tools/techniques and their practical applications in modern drug design and discovery paradigm. It also encompasses fundamental principles, advanced methodologies and applications of various CADD approaches including several cutting-edge areas; presenting recent developments covering ongoing trends in the field of computer-aided drug discovery. Having contributions by a global team of experts, the book is expected to be an ideal resource for drug discovery scientists, medicinal chemists, pharmacologists, toxicologists, phytochemists, biochemists, biologists, R&D personnel, researchers, students, teachers and those working in the field of drug discovery. It will fill the knowledge gaps that exist in the current CADD approaches and methodologies/ protocols being widely used in both academic and research practices. Further, a special focus on current status of various computational drug design approaches (SBDD, LBDD, de novo drug design, pharmacophore-based search), bioinformatics tools and databases, computational screening and modeling of phytochemicals/natural products, artificial intelligence and machine learning, and network pharmacology and systems biology would certainly guide researchers, students or readers to conduct their research in the emerging area(s) of interest. It is also expected to be highly beneficial to various stakeholders working in the pharmaceutical and biotechnology industries (R&D), the academic as well as research sectors.
Download or read book Computer Aided Drug Design CADD From Ligand Based Methods to Structure Based Approaches written by Mithun Rudrapal and published by Elsevier. This book was released on 2022-05-26 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer-Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches outlines the basic theoretical principles, methodologies and applications of different fundamental and advanced CADD approaches and techniques. Including information on current protocols as well as recent developments in the computational methods, tools and techniques used for rational drug design, the book explains the fundamental aspects of CADD, combining this with a practical understanding of the various in silico approaches used in modern drug discovery processes to assess the field in a comprehensive and systematic manner. Providing up-to-date, information and guidance for scientists, researchers, students and teachers, the book helps readers address specific academic and research related problems using illustrative explanations, examples and case studies, which are systematically reviewed. Highlights in silico approaches to drug design and discovery using computational tools and techniques Details ligand-based and structure-based drug design in a comprehensive and systematic approach Summarizes recent developments in computational drug design strategy as novel approaches of rational drug designing
Download or read book Drug Design written by T. Durai Ananda Kumar and published by CRC Press. This book was released on 2022-06-02 with total page 486 pages. Available in PDF, EPUB and Kindle. Book excerpt: The newer research areas in pharmaceutical sciences, particularly molecular modeling and simulations, prompted a more efficient drug discovery process. Informatics integrated with pharmaceutical sciences (cheminformatics and bioinformatics) became an essential component of drug research. Drug informatics such as genomics and proteomics assists in the Rational Drug Design (RDD). This emerging discipline is known as “Computer-Aided Drug Design (CADD)”, which has profound application in rational drug design (RDD). The advanced and adequate practice in drug design informatics is essential for pharmacy graduates. Hence, a companion for acquiring knowledge on these concepts is vital. The students of B. Pharmacy, M. Pharmacy (Pharmaceutical Chemistry, Pharmacology, and Pharmaceutics), biotechnology, biomedical engineering and other interdisciplinary fields may find this book as a reference guide. The salient features of this book are: • Systematic and simple approach • Emphasis on traditional and modern drug design strategies • Comprehensive coverage for the current advances in the drug design • Experimental section to ensure hands-on-experience Note: T& F does not sell or distribute the Hardback in India, Pakistan, Nepal, Bhutan, Bangladesh and Sri Lanka.
Download or read book Drug Repurposing and Computational Drug Discovery written by Mithun Rudrapal and published by CRC Press. This book was released on 2023-10-27 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: Drug repurposing is defined as identifying new pharmacological indications from old, existing, failed, investigational, already marketed, or FDA-approved drugs and prodrugs, and applying these new uses in the treatment of diseases other than the drug’s original intended therapeutic use. The application of computational techniques in discovery research not only helps in the development of drugs from leads or existing drug molecules but can also be useful for the repurposing of existing drug candidates. This new volume presents exciting recent advances in drug repurposing and computational approaches for the discovery and development of drugs against certain difficult-to-treat and life-threatening diseases. With contributions from a global team of experts (academicians, scientists, and researchers), it explores the sophisticated tools and techniques of drug repurposing and computational drug discovery. It delivers valuable information on computational techniques, tools, and databases being utilized for drug repurposing and for identifying the uses of existing drug candidates on different emerging or deadly diseases. Drug repurposing and computational approaches addressed in the book target the discovery and development of drugs for microbial infections (bacterial, fungal, viral, COVID-19), parasitic diseases and neglected tropical diseases (NTDs), malignant diseases (cancer), inflammatory diseases, cardiovascular disorders, diabetes, and aging and neurological (CNS) disorders. In addition, the challenges and regulatory issues encountered in drug repurposing and computational drug discovery programs are looked at, offering perspectives for future directions.
Download or read book Functional Informatics in Drug Discovery written by Sergey Ilyin and published by CRC Press. This book was released on 2007-08-27 with total page 160 pages. Available in PDF, EPUB and Kindle. Book excerpt: Integrating various technologies with informational systems provides vast improvements to the overall research and development that occur in the biopharmaceutical industry. One of the first books to explore this area, Functional Informatics in Drug Discovery examines all aspects of technology integration and information flow in a biopharmaceutical enterprise and outlines the specific technologies used at various stages of drug development. With contributions from leaders in academia, information technology, and the pharmaceutical industry, each chapter illustrates how a particular area of biological science can benefit from the tools of informatics. The book first looks at intelligent automation, neurally based computational tools, and pharmacodynamic (PD) biomarkers. It then reviews a variety of novel technologies and approaches presently used in drug discovery at Johnson & Johnson. The text also describes how informatics can advance antibody technology and drug development for oncology. After focusing on forward genetic and reverse genetic strategies to identify relevant target genes for drug discovery, the book explains proteomic expression profiling and explores the application of laser microdissection in transcriptomics. Taking a systematic approach, this volume examines the impact of informatics tools on various areas in biopharmaceuticals by presenting in-depth analyses of emerging trends and future opportunities. 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.
Download or read book Computer Aided Drug Design in Industrial Research written by E.C. Herrmann and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 295 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Ernst Schering Research Foundation sponsored its 15th workshop in Berlin on October 19-21, 1994. Leading scientists from Europe and North America were invited to discuss computer-aided drug design in industrial research. Computer-aided drug design is a very exciting field and an intellec tual challenge, like playing chess. But these reasons are no longer suf ficient to justify using this method in industry, if they ever were. Fig. 1. The participants of the workshop VI Preface Therefore, when we, together with Prof. Hoyer, started to think about this workshop, our intentions quickly became clear. We were not so much interested in the very latest developments of methods or in computer-aided drug design itself - enough conferences have dealt with these topics. However, we were very interested in the usefulness and limitations of computer-aided drug design in the indu strial research process. A lot has changed in the pharmaceutical industry recently. These changes are gaining momentum, so it is the right time to think about the role of computer-aided drug design in this changing environment.
Download or read book Chemoinformatics in Drug Discovery written by Tudor I. Oprea and published by John Wiley & Sons. This book was released on 2006-03-06 with total page 517 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Computer Aided Drug Design and Delivery Systems written by Ahindra Nag and published by McGraw Hill Professional. This book was released on 2010-10-06 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: THE LATEST BREAKTHROUGHS IN COMPUTER-AIDED DRUG DESIGN AND DELIVERY This definitive text provides in-depth information on computer-assisted techniques for discovering, designing, and optimizing new, effective, and safe drugs. Computer-Aided Drug Design and Delivery Systems offers objective and quantitative data on the use and delivery of drugs in humans. Enabling technologies such as bioinformatics, pharmacokinetics, biosensors, robotics, and bioinstruments are thoroughly discussed in this innovative work. Coverage includes: Computer-aided drug design (CADD) Drug delivery systems Bioinformatics of drug molecules and databases Lipase- and esterase-mediated drugs and drug intermediates Pharmacokinetics and pharmacodynamics of drugs Biomarkers, biosensors, and robotics in medicine Biomedical instrumentation
Download or read book Open Access Databases and Datasets for Drug Discovery written by Antoine Daina and published by John Wiley & Sons. This book was released on 2023-09-27 with total page 357 pages. Available in PDF, EPUB and Kindle. Book excerpt: Open Access Databases and Datasets for Drug Discovery Timely resource discussing the future of data-driven drug discovery and the growing number of open-source databases With an overview of 90 freely accessible databases and datasets on all aspects of drug design, development, and discovery, Open Access Databases and Datasets for Drug Discovery is a comprehensive guide to the vast amount of “free data” available to today’s pharmaceutical researchers. The applicability of open-source data for drug discovery and development is analyzed, and their usefulness in comparison with commercially available tools is evaluated. The most relevant databases for small molecules, drugs and druglike substances, ligand design, protein 3D structures (both experimental and calculated), and human drug targets are described in depth, including practical examples of how to access and work with the data. The first part is focused on databases for small molecules, followed by databases for macromolecular targets and diseases. The final part shows how to integrate various open-source tools into the academic and industrial drug discovery and development process. Contributed to and edited by experts with long-time experience in the field, Open Access Databases and Datasets for Drug Discovery includes information on: An extensive listing of open access databases and datasets for computer-aided drug design PubChem as a chemical database for drug discovery, DrugBank Online, and bioisosteric replacement for drug discovery supported by the SwissBioisostere database The Protein Data Bank (PDB) and macromolecular structure data supporting computer-aided drug design, and the SWISS-MODEL repository of 3D protein structures and models PDB-REDO in computational aided drug design (CADD), and using Pharos/TCRD for discovering druggable targets Unmatched in scope and thoroughly reviewing small and large open data sources relevant for rational drug design, Open Access Databases and Datasets for Drug Discovery is an essential reference for medicinal and pharmaceutical chemists, and any scientists involved in the drug discovery and drug development.
Download or read book Research Informatics for Drug Discovery written by Cambridge Healthtech Institute and published by . This book was released on 1999 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences written by Navneet Sharma and published by Academic Press. This book was released on 2021-05-21 with total page 510 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Computational Drug Design written by D. C. Young and published by John Wiley & Sons. This book was released on 2009-01-28 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.
Download or read book Drug Design written by Darren R. Flower and published by Royal Society of Chemistry. This book was released on 2002 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: Pharmaceutical research draws on increasingly complex techniques to solve the challenges of drug design. Bringing together a number of the latest informatics techniques, this book looks at modelling and bioinformatic strategies; structural genomics and X-ray crystallography; virtual screening; lead optimisation; ADME profiling and vaccine design. A number of relevant case studies, focussing on techniques that have demonstrated their use, will concentrate on G-protein coupled receptors as potential disease targets. Providing details of state-of-the-art research, Drug Design: Cutting Edge Approaches will be invaluable to all drug discovery scientists, including medicinal and combinatorial chemists, molecular modellers, bio- and chemoinformaticians, and pharmacologists, amongst others. University and pharmaceutical company libraries will also benefit from having a copy on their shelves.
Download or read book Informatics In Drug Discovery and Development written by Herschel Weintraub and published by CRC Press. This book was released on 2009-04 with total page 600 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Quantitative Molecular Pharmacology and Informatics in Drug Discovery written by Michael Lutz and published by John Wiley & Sons. This book was released on 2000-01-10 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Chemoinformatics written by Jürgen Bajorath and published by Springer Science & Business Media. This book was released on 2008-02-04 with total page 530 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the literature, several terms are used synonymously to name the topic of this book: chem-, chemi-, or chemo-informatics. A widely recognized de- nition of this discipline is the one by Frank Brown from 1998 (1) who defined chemoinformatics as the combination of “all the information resources that a scientist needs to optimize the properties of a ligand to become a drug. ” In Brown’s definition, two aspects play a fundamentally important role: de- sion support by computational means and drug discovery, which distinguishes it from the term “chemical informatics” that was introduced at least ten years earlier and described as the application of information technology to ch- istry (not with a specific focus on drug discovery). In addition, there is of course “chemometrics,” which is generally understood as the application of statistical methods to chemical data and the derivation of relevant statistical models and descriptors (2). The pharmaceutical focus of many developments and efforts in this area—and the current popularity of gene-to-drug or si- lar paradigms—is further reflected by the recent introduction of such terms as “discovery informatics” (3), which takes into account that gaining kno- edge from chemical data alone is not sufficient to be ultimately successful in drug discovery. Such insights are well in accord with other views that the boundaries between bio- and chemoinformatics are fluid and that these d- ciplines should be closely combined or merged to significantly impact b- technology or pharmaceutical research (4).
Download or read book Current Trends in Computational Modeling for Drug Discovery written by Supratik Kar and published by Springer Nature. This book was released on 2023-06-30 with total page 311 pages. Available in PDF, EPUB and Kindle. Book excerpt: This contributed volume offers a comprehensive discussion on how to design and discover pharmaceuticals using computational modeling techniques. The different chapters deal with the classical and most advanced techniques, theories, protocols, databases, and tools employed in computer-aided drug design (CADD) covering diverse therapeutic classes. Multiple components of Structure-Based Drug Discovery (SBDD) along with its workflow and associated challenges are presented while potential leads for Alzheimer’s disease (AD), antiviral agents, anti-human immunodeficiency virus (HIV) drugs, and leads for Severe Fever with Thrombocytopenia Syndrome Virus (SFTSV) disease are discussed in detail. Computational toxicological aspects in drug design and discovery, screening adverse effects, and existing or future in silico tools are highlighted, while a novel in silico tool, RASAR, which can be a major technique for small to big datasets when not much experimental data are present, is presented. The book also introduces the reader to the major drug databases covering drug molecules, chemicals, therapeutic targets, metabolomics, and peptides, which are great resources for drug discovery employing drug repurposing, high throughput, and virtual screening. This volume is a great tool for graduates, researchers, academics, and industrial scientists working in the fields of cheminformatics, bioinformatics, computational biology, and chemistry.
