Download or read book In Silico Chemistry and Biology written by Girish Kumar Gupta and published by Walter de Gruyter GmbH & Co KG. This book was released on 2022-05-09 with total page 210 pages. Available in PDF, EPUB and Kindle. Book excerpt: In Silico Chemistry and Biology: Current and Future Prospects provides a compact overview on recent advances in this highly dynamic branch of chemistry. Various methods of protein modelling and computer-assisted drug design are presented, including fragment- and ligand-based approaches. Many successful practical applications of these techniques are demonstrated. The authors also look to the future and describe the main challenges of the field.
Download or read book Computational Quantum Chemistry written by Joseph J W McDouall and published by Royal Society of Chemistry. This book was released on 2015-11-09 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.
Download or read book In Silico Medicinal Chemistry written by Nathan Brown and published by Royal Society of Chemistry. This book was released on 2015-11-02 with total page 232 pages. Available in PDF, EPUB and Kindle. Book excerpt: Exploring the methodologies and applications ofcomputational tools in drug design, this book is a practical introduction to chemoinformatics, molecular modelling and computational chemistry for researchers.
Download or read book In Silico Drug Discovery and Design written by Claudio N. Cavasotto and published by CRC Press. This book was released on 2015-08-06 with total page 558 pages. Available in PDF, EPUB and Kindle. Book excerpt: In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications provides a comprehensive, unified, and in-depth overview of the current methodological strategies in computer-aided drug discovery and design. Its main aims are to introduce the theoretical framework and algorithms, discuss the range of validity, strengths and limita
Download or read book Computational Biology and Chemistry written by Payam Behzadi and published by BoD – Books on Demand. This book was released on 2020-12 with total page 151 pages. Available in PDF, EPUB and Kindle. Book excerpt: The use of computers and software tools in biochemistry (biology) has led to a deep revolution in basic sciences and medicine. Bioinformatics and systems biology are the direct results of this revolution. With the involvement of computers, software tools, and internet services in scientific disciplines comprising biology and chemistry, new terms, technologies, and methodologies appeared and established. Bioinformatic software tools, versatile databases, and easy internet access resulted in the occurrence of computational biology and chemistry. Today, we have new types of surveys and laboratories including "in silico studies" and "dry labs" in which bioinformaticians conduct their investigations to gain invaluable outcomes. These features have led to 3-dimensioned illustrations of different molecules and complexes to get a better understanding of nature.
Download or read book Chemogenomics and Chemical Genetics written by ERIC MARECHAL and published by Springer Science & Business Media. This book was released on 2011-06-21 with total page 258 pages. Available in PDF, EPUB and Kindle. Book excerpt: Biological and chemical sciences have undergone an unprecedented transformation, reflected by the huge use of parallel and automated technologies in key fields such as genome sequencing, DNA chips, nanoscale functional biology or combinatorial chemistry. It is now possible to generate and store from tens of thousands to millions of new small molecules, based on enhanced chemical synthesis strategies. Automated screening of small molecules is one of the technologies that has revolutionized biology, first developed for the pharmaceutical industry and recently introduced in academic laboratories. High-throughput and high-content screening allow the identification of bioactive compounds in collections of molecules (chemical libraries), being effective on biological targets defined at various organisational scales, from proteins to cells to complete organisms. These bioactive molecules can be therapeutic drug candidates, molecules for biotech, diagnostic or agronomic applications, or tools for basic research. Handling a large number of biological (genomic and post-genomic), chemical and experimental information, screening approaches cannot be envisaged without any electronic storage and mathematical treatment of the data. “Chemogenomics and Chemical Genetics” is an introductory manual presenting methods and concepts making up the basis for this recent discipline. This book is dedicated to biologists, chemists and computer scientist beginners. It is organized in brief, illustrated chapters with practical examples. Clear definitions of biological, chemical and IT concepts are given in a glossary section to help readers who are not familiar with one of these disciplines. "Chemogenomics and Chemical Genetics" should therefore be helpful for students (from Bachelor's degree level), technological platform engineers, and researchers in biology, chemistry, bioinformatics, cheminformatics, both in biotech and academic laboratories.
Download or read book In Silico Lead Discovery written by Maria A. Miteva and published by Bentham Science Publishers. This book was released on 2011 with total page 201 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer-aided drug design and in silico screening have contributed to the discovery of several compounds that have either reached the market or entered clinical trials. In silico Lead Discovery is a compilation of the efforts of several experts on bioinf
Download or read book Computational Chemistry Methodology in Structural Biology and Materials Sciences written by Tanmoy Chakraborty and published by CRC Press. This book was released on 2017-10-03 with total page 346 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science. The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems.
Download or read book Natural Products written by Goutam Brahmachari and published by Alpha Science International, Limited. This book was released on 2009 with total page 848 pages. Available in PDF, EPUB and Kindle. Book excerpt: Natural Products provides an insight into significant developments in some of the promising areas of natural products chemistry. Natural products are of great interest and promise in the present day research directed towards drug design and discovery. This book brings together leading scientists of the world, an overview of current discoveries and trends in this remarkable field. The topics, ranging from natural products chemistry and phytochemistry in their most basic form to molecular biology, pharmacology and in silico drug design, summarize years of extensive research in each area, and provide insight in the new themes of natural products research. The book serves as a valuable resource for researchers in their own fields to predict promising leads for developing pharmaceuticals to treat various ailments and disease manifestations; it also motivates young scientists to the dynamic field of bioactive natural products research.
Download or read book Chemoinformatics and Computational Chemical Biology written by Jürgen Bajorath and published by Humana Press. This book was released on 2010-09-22 with total page 588 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past years, the chem(o)informatics field has further evolved and new application areas have opened up, for example, in the broadly defined area of chemical biology. In Chemoinformatics and Computational Chemical Biology, leading investigators bring together a detailed series of reviews and methods including, among others, system-directed approaches using small molecules, the design of target-focused compound libraries, the study of molecular selectivity, and the systematic analysis of target-ligand interactions. Furthermore, the book delves into similarity methods, machine learning, probabilistic approaches, fragment-based methods, as well as topics that go beyond the current chemoinformatics spectrum, such as knowledge-based modeling of G protein-coupled receptor structures and computational design of siRNA libraries. As a volume in the highly successful Methods in Molecular BiologyTM series, this collection provides detailed descriptions and implementation advice that are exceedingly relevant for basic researchers and practitioners in this highly interdisciplinary research and development area. Cutting-edge and unambiguous, Chemoinformatics and Computational Chemical Biology serves as an ideal guide for experts and newcomers alike to this vital and dynamic field of study.
Download or read book In Silico Drug Design written by Kunal Roy and published by Academic Press. This book was released on 2019-02-12 with total page 886 pages. Available in PDF, EPUB and Kindle. Book excerpt: In Silico Drug Design: Repurposing Techniques and Methodologies explores the application of computational tools that can be utilized for this approach. The book covers theoretical background and methodologies of chem-bioinformatic techniques and network modeling and discusses the various applied strategies to systematically retrieve, integrate and analyze datasets from diverse sources. Other topics include in silico drug design methods, computational workflows for drug repurposing, and network-based in silico screening for drug efficacy. With contributions from experts in the field and the inclusion of practical case studies, this book gives scientists, researchers and R&D professionals in the pharmaceutical industry valuable insights into drug design. Discusses the theoretical background and methodologies of useful techniques of cheminformatics and bioinformatics that can be applied for drug repurposing Offers case studies relating to the in silico modeling of FDA-approved drugs for the discovery of antifungal, anticancer, antiplatelet agents, and for drug therapies against diseases Covers tools and databases that can be utilized to facilitate in silico methods for drug repurposing
Download or read book From Medicinal Chemistry to Food Science written by Pietro Cozzini and published by Nova Science Publishers. This book was released on 2015 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to illustrate the big opportunity to transfer computational techniques, well accepted and used in medicinal chemistry to food science; through this, we hope to discover new pollutants, possible dangerous food additives, contaminants from industries, xenoestrogens, etc. The paradigm is: if a molecule can interact with a receptor (i.e. a Nuclear Receptor), it can modify the signaling pathway and should be investigated to discover negative effects on food. The interaction can be predicted using in silico techniques well known by medicinal chemists to discover new lead compounds or to study the behavior of a protein ligand interaction. The book starts with an introduction about the computational methods applied to food safety by authors coming from a big food company, who elucidate the importance of this approach for industries and food agencies. In Chapter Two, the authors give an overview of in vivo tests for food contaminant and toxin evaluation. In Chapter Three, in vitro and in silico models of digestion are compared. In Chapter Four, the authors, belonging both to an in silico lab and a wet lab use a case study of poliphenols to show how to merge in silico prediction and in vitro controls to gain time and money in estrogen receptors. Additionally, poliphenol binding studies use a molecule modeling approach. In Chapter Five, a non-typical docking approach is presented: a reverse docking approach. Chapter Six and Seven introduce the problem of receptor flexibility and how to treat this important characteristic that must be considered in computational simulations. Chapter Eight is a review about QSAR methods well considered in this approach. Chapter Nine show a non-conventional informatics approach to ab initio in silico protein structure prediction. The last chapter is dedicated to the informatics requirements for in silico simulations to help researchers approaching this field.
Download or read book Frontiers in Computational Chemistry Volume 1 written by Zaheer Ul-Haq and published by Elsevier. This book was released on 2015-12-14 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 1, the leading researchers in the field have collected eight different perspectives in the application of computational methods towards drug design to provide an up-to-date rendering of the current field. This volume covers a variety of topics from G protein-coupled receptors, to the use of cheminformatics and bioinformatics, computational tools such as Molecular Mechanics Poisson-Boltzmann Surface Area, protein-protein interactions, the use of computational methods on large biological data sets, various computational methods used to identify pharmaceutically relevant targets, and more. - Brings together a wide range of research into a single collection to help researchers keep up with new methods - Uniquely focuses on computational chemistry approaches that can accelerate drug design - Makes a solid connection between experiment and computation and the novel application of computational methods in the fields of biology, chemistry, biochemistry, physics, and biophysics, with particular focus on the integration of computational methods with experimental data
Download or read book Computational Modeling From Chemistry To Materials To Biology Proceedings Of The 25th Solvay Conference On Chemistry written by Kurt Wuthrich and published by World Scientific. This book was released on 2020-12-21 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chaired by K Wüthrich (Nobel Laureate in Chemistry, 2002) and co-chaired by B Weckhuysen, this by-invitation-only conference has gathered 39 participants — who are leaders in the field of computational modeling and its applications in Chemistry, Material Sciences and Biology. Highlights of the Conference Proceedings are short, prepared statements by all the participants and the records of lively discussions on the current and future perspectives in the field of computational modeling, from chemistry to materials to biology.
Download or read book In Silico Toxicology written by Mark T. D. Cronin and published by Royal Society of Chemistry. This book was released on 2010 with total page 689 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book defines the use of computational approaches to predict the environmental toxicity and human health effects of organic chemicals.
Download or read book Computational Tools for Chemical Biology written by Sonsoles Martín-Santamaría and published by Royal Society of Chemistry. This book was released on 2017-11-01 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book offers a fresh perspective on how computational tools can aid the chemical biology research community and drive new research.
Download or read book In Silico Methods for Drug Design and Discovery written by Simone Brogi and published by Frontiers Media SA. This book was released on 2020-10-09 with total page 504 pages. Available in PDF, EPUB and Kindle. Book excerpt: This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact.
