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Author: Publisher: ISBN: Category : Languages : en Pages : 5
Book Description
Molecular-docking-based virtual screening is an important tool in drug discovery that is used to significantly reduce the number of possible chemical compounds to be investigated. In addition to the selection of a sound docking strategy with appropriate scoring functions, another technical challenge is to in silico screen millions of compounds in a reasonable time. To meet this challenge, it is necessary to use high performance computing (HPC) platforms and techniques. However, the development of an integrated HPC system that makes efficient use of its elements is not trivial. We have developed an application termed DOVIS that uses AutoDock (version 3) as the docking engine and runs in parallel on a Linux cluster. DOVIS can efficiently dock large numbers (millions) of small molecules (ligands) to a receptor, screening 500 to 1,000 compounds per processor per day. Furthermore, in DOVIS, the docking session is fully integrated and automated in that the inputs are specified via a graphical user interface, the calculations are fully integrated with a Linux cluster queuing system for parallel processing, and the results can be visualized and queried. DOVIS removes most of the complexities and organizational problems associated with large-scale high-throughput virtual screening, and provides a convenient and efficient solution for AutoDock users to use this software in a Linux cluster platform.
Author: Publisher: ISBN: Category : Languages : en Pages : 5
Book Description
Molecular-docking-based virtual screening is an important tool in drug discovery that is used to significantly reduce the number of possible chemical compounds to be investigated. In addition to the selection of a sound docking strategy with appropriate scoring functions, another technical challenge is to in silico screen millions of compounds in a reasonable time. To meet this challenge, it is necessary to use high performance computing (HPC) platforms and techniques. However, the development of an integrated HPC system that makes efficient use of its elements is not trivial. We have developed an application termed DOVIS that uses AutoDock (version 3) as the docking engine and runs in parallel on a Linux cluster. DOVIS can efficiently dock large numbers (millions) of small molecules (ligands) to a receptor, screening 500 to 1,000 compounds per processor per day. Furthermore, in DOVIS, the docking session is fully integrated and automated in that the inputs are specified via a graphical user interface, the calculations are fully integrated with a Linux cluster queuing system for parallel processing, and the results can be visualized and queried. DOVIS removes most of the complexities and organizational problems associated with large-scale high-throughput virtual screening, and provides a convenient and efficient solution for AutoDock users to use this software in a Linux cluster platform.
Author: Andrew Gamble Publisher: Springer ISBN: 3319099760 Category : Science Languages : en Pages : 332
Book Description
In this volume, a detailed description of cutting-edge computational methods applied to protein modeling as well as specific applications are presented. Chapters include: the application of Car-Parrinello techniques to enzyme mechanisms, the outline and application of QM/MM methods, polarizable force fields, recent methods of ligand docking, molecular dynamics related to NMR spectroscopy, computer optimization of absorption, distribution, metabolism and excretion extended by toxicity for drugs, enzyme design and bioinformatics applied to protein structure prediction. A keen emphasis is laid on the clear presentation of complex concepts, since the book is primarily aimed at Ph.D. students, who need an insight in up-to-date protein modeling. The inclusion of descriptive, color figures will allow the reader to get a pictorial representation of complicated structural issues.
Author: Maria A. Miteva Publisher: Bentham Science Publishers ISBN: 1608051420 Category : Science Languages : en Pages : 201
Book Description
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
Author: Lytras, Miltiadis D. Publisher: IGI Global ISBN: 1522526080 Category : Computers Languages : en Pages : 492
Book Description
Many aspects of modern life have become personalized, yet healthcare practices have been lagging behind in this trend. It is now becoming more common to use big data analysis to improve current healthcare and medicinal systems, and offer better health services to all citizens. Applying Big Data Analytics in Bioinformatics and Medicine is a comprehensive reference source that overviews the current state of medical treatments and systems and offers emerging solutions for a more personalized approach to the healthcare field. Featuring coverage on relevant topics that include smart data, proteomics, medical data storage, and drug design, this publication is an ideal resource for medical professionals, healthcare practitioners, academicians, and researchers interested in the latest trends and techniques in personalized medicine.
Author: Management Association, Information Resources Publisher: IGI Global ISBN: 152258904X Category : Science Languages : en Pages : 2183
Book Description
Biotechnology can be defined as the manipulation of biological process, systems, and organisms in the production of various products. With applications in a number of fields such as biomedical, chemical, mechanical, and civil engineering, research on the development of biologically inspired materials is essential to further advancement. Biotechnology: Concepts, Methodologies, Tools, and Applications is a vital reference source for the latest research findings on the application of biotechnology in medicine, engineering, agriculture, food production, and other areas. It also examines the economic impacts of biotechnology use. Highlighting a range of topics such as pharmacogenomics, biomedical engineering, and bioinformatics, this multi-volume book is ideally designed for engineers, pharmacists, medical professionals, practitioners, academicians, and researchers interested in the applications of biotechnology.
Author: Mousumi Sen Publisher: John Wiley & Sons ISBN: 1394212550 Category : Science Languages : en Pages : 564
Book Description
Did you know that 95% of chemicals in industry are synthesized using catalysts? Sustainable Green Catalytic Processes offer concise descriptions of the application of catalysts in orchestrating eco-friendly transformation. These catalysts have enhanced selectivity for desired products while minimizing the creation of unwanted products. The book aims to present a collection of chapters related to green synthesis and methodologies and their applications in catalysis. These approaches have garnered attention from scientists in developing sustainable catalyst protocols that are environmentally greener and eco-friendly. This book aims to present a collection of chapters related to green synthesis and methodologies to motivate biochemists and engineers to provide a more sustainable environmental process. The first chapter focuses on the creation of ecologically friendly chemical processes. Another chapter frames the recent advances in heterogeneous photocatalysis and its applications. The book gives insights into the mechanisms underlying the total synthesis and functionalization of natural products through light-driven reactions. It reflects the new challenges as the chemical industry transitions to environmentally friendly and sustainable chemistry.
Author: Milena de Paiva Cavalcanti Publisher: Bentham Science Publishers ISBN: 1681085879 Category : Science Languages : en Pages : 531
Book Description
Tropical Diseases: An Overview of Major Diseases Occurring in the Americas offers an overview of neglected tropical diseases found in the Americas. Information in the book addresses the understanding of challenges faced in controlling these diseases and brings new insight on many important aspects of these diseases. Chapters of this volume explore many related topics, including epidemiological data, immune response and pathogenesis, and the current methods for diagnosis and treatment, thus providing a useful resource for readers (undergraduate, graduate and Ph.D. students as well as biologists and medical researchers).
Author: Pranjal Chandra Publisher: Springer Nature ISBN: 9811683336 Category : Technology & Engineering Languages : en Pages : 365
Book Description
This book reviews applications of nanomaterial and nanodevices in the food industry. It also discusses the advanced bioanalytical techniques, including Enzyme-Linked Immunosorbent Assay (ELISA), immunoanalytical techniques, and monoclonal antibody-based immunological techniques for detecting food adulterations and allergens. It comprehensively covers electrode modification and nano-engineered fabrication of biosensors to enhance their functionalities for utilization in food industries. The book highlights the utilization of nanobiosensors for food safety and quality analysis, such as detection of toxin, food-borne pathogen, allergen, evaluation of toxicity etc. Further, it also summarizes the recent advances in nanodevices such as nano-systems, nano-emulsions, nanopesticides, and nanocapsules and their applications in the food industry. Lastly, it covers nanomaterial-based sensors for drug analysis in diverse matrices. It serves as an invaluable source of information for professionals, researchers, academicians, and students related to food science and technology.
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Author: Andrew Gamble
Author: Maria A. Miteva
Author: Lytras, Miltiadis D.
Author: Management Association, Information Resources
Author: Julian Alexander Tanner
Author: Mousumi Sen
Author: Milena de Paiva Cavalcanti
Author: Pranjal Chandra