Cadd And Informatics In Drug Discovery
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| Author | : Mithun Rudrapal |
| Publisher | : Springer Nature |
| Total Pages | : 370 |
| Release | : 2023-05-12 |
| Genre | : Science |
| ISBN | : 9819913160 |
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.
| Author | : Mithun Rudrapal |
| Publisher | : Elsevier |
| Total Pages | : 324 |
| Release | : 2022-05-26 |
| Genre | : Science |
| ISBN | : 0323914330 |
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
| Author | : T. Durai Ananda Kumar |
| Publisher | : CRC Press |
| Total Pages | : 486 |
| Release | : 2022-06-02 |
| Genre | : Medical |
| ISBN | : 1000603881 |
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.
| Author | : Mithun Rudrapal |
| Publisher | : CRC Press |
| Total Pages | : 294 |
| Release | : 2023-10-27 |
| Genre | : Medical |
| ISBN | : 1000800016 |
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.
| Author | : Sergey Ilyin |
| Publisher | : CRC Press |
| Total Pages | : 160 |
| Release | : 2007-08-27 |
| Genre | : Science |
| ISBN | : 9781574444667 |
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.
| Author | : Tudor I. Oprea |
| Publisher | : Wiley-VCH |
| Total Pages | : 515 |
| Release | : 2006-03-06 |
| Genre | : Science |
| ISBN | : 3527604200 |
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.
| Author | : E.C. Herrmann |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 295 |
| Release | : 2013-03-09 |
| Genre | : Science |
| ISBN | : 3662031418 |
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.
| Author | : Ahindra Nag |
| Publisher | : McGraw Hill Professional |
| Total Pages | : 240 |
| Release | : 2010-10-06 |
| Genre | : Technology & Engineering |
| ISBN | : 0071701257 |
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
| Author | : Antoine Daina |
| Publisher | : John Wiley & Sons |
| Total Pages | : 357 |
| Release | : 2023-09-27 |
| Genre | : Medical |
| ISBN | : 3527830480 |
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.
| Author | : Cambridge Healthtech Institute |
| Publisher | : |
| Total Pages | : |
| Release | : 1999 |
| Genre | : |
| ISBN | : |
