Physico Chemical And Computational Approaches To Drug Discovery
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Author | : Javier Luque |
Publisher | : Royal Society of Chemistry |
Total Pages | : 443 |
Release | : 2012 |
Genre | : Medical |
ISBN | : 1849733538 |
This title covers a wide range of topics relevant to the development of drugs. It provides a comprehensive description of the major methodological strategies available for rational drug discovery.
Author | : Zoran Mandic |
Publisher | : IAPC Publishing |
Total Pages | : 500 |
Release | : 2012 |
Genre | : |
ISBN | : 9535694200 |
Author | : Tudor I. Oprea |
Publisher | : John Wiley & Sons |
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 | : Zunnan Huang |
Publisher | : Frontiers Media SA |
Total Pages | : 135 |
Release | : 2021-03-15 |
Genre | : Science |
ISBN | : 2889666018 |
Author | : Anna Maria Almerico |
Publisher | : Mdpi AG |
Total Pages | : 414 |
Release | : 2022-01-03 |
Genre | : Science |
ISBN | : 9783036527796 |
This book is a collection of original research articles in the field of computer-aided drug design. It reports the use of current and validated computational approaches applied to drug discovery as well as the development of new computational tools to identify new and more potent drugs.
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 | : Robert M. Stroud |
Publisher | : Royal Society of Chemistry |
Total Pages | : 171 |
Release | : 2008 |
Genre | : Medical |
ISBN | : 0854043659 |
This insightful book represents the experience and understanding of the global experts in the field and spotlights both the structural and medicinal chemistry aspects of drug design. The need to 'encode' the physiological factors of pharmacology, a key area, is explored.
Author | : Anil Kumar Saxena |
Publisher | : Springer Nature |
Total Pages | : 405 |
Release | : 2021-10-18 |
Genre | : Science |
ISBN | : 3030852814 |
This book reviews recent physicochemical and biophysical techniques applied in drug discovery research, and it outlines the latest advances in computational drug design. Divided into 10 chapters, the book discusses about the role of structural biology in drug discovery, and offers useful application cases of several biophysical and computational methods, including time-resolved fluorometry (TRF) with Förster resonance energy transfer (FRET), X-Ray crystallography, nuclear magnetic resonance spectroscopy, mass spectroscopy, generative machine learning for inverse molecular design, quantum mechanics/molecular mechanics (QM/MM,ONIOM) and quantum molecular dynamics (QMT) methods. Particular attention is given to computational search techniques applied to peptide vaccines using novel mathematical descriptors and structure and ligand-based virtual screening techniques in drug discovery research. Given its scope, the book is a valuable resource for students, researchers and professionals from pharmaceutical industry interested in drug design and discovery.
Author | : Alexander Hillisch |
Publisher | : Birkhäuser |
Total Pages | : 294 |
Release | : 2012-11-28 |
Genre | : Medical |
ISBN | : 3034879970 |
Research in the pharmaceutical industry today is in many respects quite different from what it used to be only fifteen years ago. There have been dramatic changes in approaches for identifying new chemical entities with a desired biological activity. While chemical modification of existing leads was the most important approach in the 1970s and 1980s, high-throughput screening and structure-based design are now major players among a multitude of methods used in drug discov ery. Quite often, companies favor one of these relatively new approaches over the other, e.g., screening over rational design, or vice versa, but we believe that an intelligent and concerted use of several or all methods currently available to drug discovery will be more successful in the medium term. What has changed most significantly in the past few years is the time available for identifying new chemical entities. Because of the high costs of drug discovery projects, pressure for maximum success in the shortest possible time is higher than ever. In addition, the multidisciplinary character of the field is much more pronounced today than it used to be. As a consequence, researchers and project managers in the pharmaceutical industry should have a solid knowledge of the more important methods available to drug discovery, because it is the rapidly and intelligently combined use of these which will determine the success or failure of preclinical projects.
Author | : Rupesh Kumar Gautam |
Publisher | : Elsevier |
Total Pages | : 364 |
Release | : 2023-02-15 |
Genre | : Medical |
ISBN | : 0323993737 |
Computational Approaches in Drug Discovery, Development and Systems Pharmacology provides detailed information on the use of computers in advancing pharmacology. Drug discovery and development is an expensive and time-consuming practice, and computer-assisted drug design (CADD) approaches are increasing in popularity in the pharmaceutical industry to accelerate the process. With the help of CADD, scientists can focus on the most capable compounds so that they can minimize the synthetic and biological testing pains. This book examines success stories of CADD in drug discovery, drug development and role of CADD in system pharmacology, additionally including a focus on the role of artificial intelligence (AI) and deep machine learning in pharmacology. Computational Approaches in Drug Discovery, Development and Systems Pharmacology will be useful to researchers and academics working in the area of CADD, pharmacology and Bioinformatics. Explains computer use in pharmacology using real-life case studies Provides information about biological activities using computer technology, thus allowing for the possible reduction of the number of animals used for research Describes the role of AI in pharmacology and applications of CADD in various diseases