Molecular Modeling And Prediction Of Bioactivity
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Molecular Modeling And Prediction Of Bioactivity
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Author : Klaus Gundertofte
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Molecular Modeling And Prediction Of Bioactivity written by Klaus Gundertofte and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Much of chemistry, molecular biology, and drug design, are centered around the relationships between chemical structure and measured properties of compounds and polymers, such as viscosity, acidity, solubility, toxicity, enzyme binding, and membrane penetration. For any set of compounds, these relationships are by necessity complicated, particularly when the properties are of biological nature. To investigate and utilize such complicated relationships, henceforth abbreviated SAR for structure-activity relationships, and QSAR for quantitative SAR, we need a description of the variation in chemical structure of relevant compounds and biological targets, good measures of the biological properties, and, of course, an ability to synthesize compounds of interest. In addition, we need reasonable ways to construct and express the relationships, i. e. , mathematical or other models, as well as ways to select the compounds to be investigated so that the resulting QSAR indeed is informative and useful for the stated purposes. In the present context, these purposes typically are the conceptual understanding of the SAR, and the ability to propose new compounds with improved property profiles. Here we discuss the two latter parts of the SARlQSAR problem, i. e. , reasonable ways to model the relationships, and how to select compounds to make the models as "good" as possible. The second is often called the problem of statistical experimental design, which in the present context we call statistical molecular design, SMD. 1.
Molecular Modeling And Prediction Of Bioactivity
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Author : Klaus Gundertofte
language : en
Publisher:
Release Date : 1998
Molecular Modeling And Prediction Of Bioactivity written by Klaus Gundertofte and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with categories.
Drug Like Properties Concepts Structure Design And Methods
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Author : Li Di
language : en
Publisher: Elsevier
Release Date : 2010-07-26
Drug Like Properties Concepts Structure Design And Methods written by Li Di and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-07-26 with Science categories.
Of the thousands of novel compounds that a drug discovery project team invents and that bind to the therapeutic target, typically only a fraction of these have sufficient ADME/Tox properties to become a drug product. Understanding ADME/Tox is critical for all drug researchers, owing to its increasing importance in advancing high quality candidates to clinical studies and the processes of drug discovery. If the properties are weak, the candidate will have a high risk of failure or be less desirable as a drug product. This book is a tool and resource for scientists engaged in, or preparing for, the selection and optimization process. The authors describe how properties affect in vivo pharmacological activity and impact in vitro assays. Individual drug-like properties are discussed from a practical point of view, such as solubility, permeability and metabolic stability, with regard to fundamental understanding, applications of property data in drug discovery and examples of structural modifications that have achieved improved property performance. The authors also review various methods for the screening (high throughput), diagnosis (medium throughput) and in-depth (low throughput) analysis of drug properties. - Serves as an essential working handbook aimed at scientists and students in medicinal chemistry - Provides practical, step-by-step guidance on property fundamentals, effects, structure-property relationships, and structure modification strategies - Discusses improvements in pharmacokinetics from a practical chemist's standpoint
Guidebook On Molecular Modeling In Drug Design
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Author : N. Claude Cohen
language : en
Publisher: Gulf Professional Publishing
Release Date : 1996-04-26
Guidebook On Molecular Modeling In Drug Design written by N. Claude Cohen and has been published by Gulf Professional Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-04-26 with Computers categories.
The molecular modeling perspective in drug design. (N. Calude Cohen). Molecular graphics and modeling: tools of the trade. (Roderick E. Hubbard). Molecular modeling of small molecules. (Tamara Gund). Computer assisted new lead design. (Akiko Itai, Miho Yamada Mizutani, Yoshihiko Nishibata, and Nubuo Tomioka). Experimental techniques and data banks. (John P. Priestle and C. Gregory Paris). Computer-assisted drug discovery. (Peter Gund, Gerald Maggiora, and James P. Snyder). Modeling drug-receptor interactions. (Konrad F. Koehler, Shashidhar N. Rao, and James P. Snyder). Glossary of terminology. (J. P. Tollenaere).
Drug Discovery And Evaluation
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Author : H. Gerhard Vogel
language : en
Publisher: Springer Science & Business Media
Release Date : 2006
Drug Discovery And Evaluation written by H. Gerhard Vogel and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006 with Medical categories.
This book is a landmark in the continuously changing world of drugs. It is essential reading for scientists and managers in the pharmaceutical industry who are involved in drug finding, drug development and decision making in the development process.
Bioactive Peptides From Food
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Author : Leo M.L. Nollet
language : en
Publisher: CRC Press
Release Date : 2022-03-28
Bioactive Peptides From Food written by Leo M.L. Nollet and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-03-28 with Technology & Engineering categories.
A growing body of scientific evidence has revealed that many food peptides exhibit specific biological activities in addition to their established nutritional value. Bioactive peptides present in foods may help reduce the worldwide epidemic of chronic diseases that account for a great number of premature deaths annually. Bioactive peptides can be defined as isolated small fragments of proteins which provide some physiological health benefits. They act as potential modifiers reducing the risk of many chronic diseases. Bioactive Peptides from Food: Sources, Analysis, and Functions considers fundamental concepts, sources, hydrolysis, fractionation, purification, analysis, chemical synthesis, functions, and regulatory status of nutraceutical bioactive peptides. Methods of isolation of these peptides from different protein sources with their in vitro and vivo physiological effects are addressed. Divided into seven sections, this book delves into how these peptides play a major role in the development of various functional foods. Numerous bioactive peptides have been reported in recent years as naturally present or generated from food proteins of different origins like milk, eggs, soya, fish, and meat. Key Features: Includes a detailed study of the different sources of bioactive peptides Discusses the health benefits, such as antimicrobial, antiallergic, antihypertensive, antitumor, and immunomodulatory properties of peptides Explorates the state of the art analysis methods of peptides Discovers the bioinformatics of possible bioactive peptides Written by experts in their field from around the world, Bioactive Peptides from Food reveals the world of databases of peptides. It is a great resource for food scientists, technologists, chemists, nutrition researchers, producers, and processors working in the whole food science and technology field as well as those who are interested in the development of innovative functional products.
Biochemical And Molecular Pharmacology In Drug Discovery
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Author : Mithun Rudrapal
language : en
Publisher: Elsevier
Release Date : 2024-06-26
Biochemical And Molecular Pharmacology In Drug Discovery written by Mithun Rudrapal and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-06-26 with Medical categories.
Biochemical and Molecular Pharmacology in Drug Discovery comprises fundamental biochemical and molecular aspects of drug discovery and basic understanding of modern drug discovery approaches along with certain key topics related to molecular pharmacology of drugs and therapeutics. Molecular pharmacology has gained significant momentum among researchers, scientists, and academicians because of its increasing interest in drug discovery research across the globe. Molecular pharmacology involves a fundamental understanding of drug actions at the molecular level with the help of several tools and techniques of biochemical and molecular biology. It explains the phenomena of drug-target interactions considering different biochemical systems and cellular strategies. With the advent of technologies, current advances and research trends move toward molecular and/or target-based drug design and discovery. Through this book, readers will be able to gain skills and knowledge with a thorough understanding of the subject of biochemical and molecular pharmacology, in a comprehensive and systematic manner with special reference to recent advances in drug discovery research. - Highlights the fundamentals of biochemical and molecular aspects, with reference to drug discovery research - Depicts modern drug discovery approaches such as reverse pharmacology, drug repositioning, and CADD in the context of current research updates - Summarizes recent developments in the molecular pharmacology of novel drugs/ therapeutic molecules
Bioactivity Of Engineered Nanoparticles
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Author : Bing Yan
language : en
Publisher: Springer
Release Date : 2017-08-17
Bioactivity Of Engineered Nanoparticles written by Bing Yan and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-08-17 with Technology & Engineering categories.
This book brings together reviews from international experts who are exploring the biological activities of nanomaterials for medical applications or to better understand nanotoxicity. Topics include but are not limited to the following: 1) mechanistic understanding of nanostructure-bioactivity relationships; 2) the regulation of nanoparticles’ bioactivity by means of chemical modification; 3) the new methodologies and standard methods used to assess nanoparticles’ bioactivity; 4) the mechanisms involved in nanoparticle-biomolecule interactions and nanoparticle-cell interactions; and 5) biomedical applications of nanotechnology. The book will be a valuable resource for a broad readership in various subfields of chemical science, engineering, biology, environment, and medicine.
Bioactive Natural Products Oriented Synthetic And Functional Studies
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Author : Shao-Hua Wang
language : en
Publisher: Frontiers Media SA
Release Date : 2023-06-21
Bioactive Natural Products Oriented Synthetic And Functional Studies written by Shao-Hua Wang and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-06-21 with Science categories.
Artificial Intelligence In Environmental Microbiology
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Author : Mohammad-Hossein Sarrafzadeh
language : en
Publisher: Frontiers Media SA
Release Date : 2022-07-05
Artificial Intelligence In Environmental Microbiology written by Mohammad-Hossein Sarrafzadeh and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-07-05 with Science categories.