Download or read book Methodologies and Applications for Chemoinformatics and Chemical Engineering written by A. K. Haghi and published by . This book was released on 2013 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: "This book brings together innovative research, new concepts, and novel developments in the application of informatics tools for applied chemistry and computer science"--
Download or read book Methodologies and Applications for Chemoinformatics and Chemical Engineering written by Haghi, A. K. and published by IGI Global. This book was released on 2013-05-31 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent years, significant advances have been made in the development of chemistry and computer science integration into the fields of biomedical and chemical engineering, applying quantum principles to practical, macro-world science. Methodologies and Applications for Chemoinformatics and Chemical Engineering brings together innovative research, new concepts, and novel developments in the application of informatics tools for applied chemistry and computer science. This book is essential amongst chemists, engineers, and researchers in providing mutual communication between academics and industry professionals around the world.
Download or read book Advanced Methods and Applications in Chemoinformatics written by Eduardo Alberto Castro and published by . This book was released on 2012 with total page 494 pages. Available in PDF, EPUB and Kindle. Book excerpt: "This book provides innovative coverage on the growth of educational, scientific, and industrial research activities among chemists and chemical engineers and provides a medium for mutual communication between international academia and the industry"--Provided by publisher.
Download or read book Research Methods and Applications in Chemical and Biological Engineering written by Ali Pourhashemi and published by CRC Press. This book was released on 2019-07-23 with total page 298 pages. Available in PDF, EPUB and Kindle. Book excerpt: This research-oriented book presents up-to-date experimental methods currently used in research for many branches of chemical and biological engineering. The book surveys essential ideas and research methodologies, concentrating on experiments used in applications rather than on the fine points of rigorous mathematics. Examples of important applications are reviewed in sufficient detail to provide the reader with a critical understanding of context and research methodology. The volume presents a broad spectrum of chapters in the various branches of chemical and biological engineering that demonstrate key developments in these rapidly changing fields. Chapters explore the design, development, operation, monitoring, control, and optimization of chemical, physical and biological processes. Case studies are included in some chapters, building a real-world connection.
Download or read book International Journal of Chemoinformatics and Chemical Engineering Issue 1 written by A. K. Haghi and published by IGI Publishing. This book was released on 2011 with total page 112 pages. Available in PDF, EPUB and Kindle. Book excerpt: The International Journal of Chemoinformatics and Chemical Engineering (IJCCE) provides innovative articles on the growth of educational, scientific, and industrial research activities among chemists and chemical engineers and provides a medium for mutual communication between international academia and the industry. IJCCE publishes significant research reporting new methodologies and important applications in the fields of chemical informatics as well as includes the latest coverage of chemical databases and the development of new computational methods and efficient algorithms for chemical software and chemical engineering.
Download or read book Chemoinformatics written by Hossein G. Gilani and published by CRC Press. This book was released on 2012-07-27 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemoinformatics: Advanced Control and Computational Techniques provides an important understanding of the main computational techniques used for processing chemical and biological structural data. The theoretical background to a number of techniques is introduced. General data analysis techniques and examination of the application techniques in the industy are presented, along with current practices and current research. The book also provides practical experience of commercially available systems and includes small-scale chemoinformatics-related projects. The book offers scope for academics, researchers, and engineering professionals. Chapters range from new methods to novel applications of existing methods and help provide an understanding of the material and/or structural behavior of new and advanced systems. It includes innovative chapters on the growth of educational, scientific, and industrial research activities among chemical engineers. It provides the latest coverage of chemical databases and the development of new computational methods and efficient algorithms for chemical software and chemical engineering.
Download or read book Modern Physical Chemistry Engineering Models Materials and Methods with Applications written by Reza K. Haghi and published by CRC Press. This book was released on 2018-09-03 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume brings together innovative research, new concepts, and novel developments in the application of new tools for chemical engineers. It presents significant research, reporting on new methodologies and important applications in the field of chemical engineering. Highlighting theoretical foundations, real-world cases, and future directions, this book covers selected topics in a variety of areas, including: chemoinformatics and computational chemistry advanced dielectric materials nanotechniques polymer composites It also presents several advanced case studies. The topics discussed in this volume will be valuable for researchers, practitioners, professionals, and students of chemistry material and chemical engineering.
Download or read book High Performance Materials and Engineered Chemistry written by Francisco Torrens and published by CRC Press. This book was released on 2018-03-12 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume brings together innovative research, new concepts, and novel developments in the application of new tools for chemical and materials engineers. It contains significant research, reporting new methodologies and important applications in the fields of chemical engineering as well as the latest coverage of chemical databases and the development of new methods and efficient approaches for chemists. This authoritative reference source provides the latest scholarly research on the use of applied concepts to enhance the current trends and productivity in chemical engineering. Highlighting theoretical foundations, real-world cases, and future directions, this book is ideally designed for researchers, practitioners, professionals, and students of materials chemistry and chemical engineering. The volume explains and discusses new theories and presents case studies concerning material and chemical engineering. The book is divided into several sections, covering: Advanced Materials Chemoinformatics, Computational Chemistry, and Smart Technologies Analytical and Experimental Techniques
Download or read book Handbook of Research on Chemoinformatics and Chemical Engineering written by A. K. Haghi and published by . This book was released on 2010 with total page 218 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Chemistry and Chemical Biology written by Roman Joswik and published by CRC Press. This book was released on 2014-09-19 with total page 303 pages. Available in PDF, EPUB and Kindle. Book excerpt: This important volume highlights the latest developments and trends in chemistry, biochemistry, and biology. It presents the developments of advanced materials and respective tools to characterize and predict the material properties and behavior. The book provides original, theoretical, and important experimental results that use non-routine method
Download or read book Handbook of Research on Chemoinformatics and Chemical Engineering written by A. K. Haghi and published by Nova Science Publishers. This book was released on 2012-01-26 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. From theoretical chemistry and quantum chemistry to applied fields such as molecular modelling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. This book reviews research on chemoinformatics and chemical engineering that has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.
Download or read book Chemical Technology and Informatics in Chemistry with Applications written by Alexander V. Vakhrushev and published by CRC Press. This book was released on 2019-01-15 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume reflects the huge breadth and diversity in research and the application of industrial and engineering chemistry and cheminformatics. The book presents cutting-edge research developments and new insights that emphasize the vibrancy of industrial and engineering chemistry and cheminformatics today. The first section of the book focuses on new insights in engineering chemistry while the second part looks at the promising future and novel approaches in chemical informatics, which has vast implications for industrial and pharmaceutical applications. Several chapters examine various industrial processes for emerging materials and determine practical use under a wide range of conditions, helping to establish what is needed to produce a new generation of materials.
Download or read book Chemoinformatics Approaches to Virtual Screening written by Alexandre Varnek and published by Royal Society of Chemistry. This book was released on 2008 with total page 356 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemoinformatics is broadly a scientific discipline encompassing the design, creation, organization, management, retrieval, analysis, dissemination, visualization and use of chemical information. It is distinct from other computational molecular modeling approaches in that it uses unique representations of chemical structures in the form of multiple chemical descriptors; has its own metrics for defining similarity and diversity of chemical compound libraries; and applies a wide array of statistical, data mining and machine learning techniques to very large collections of chemical compounds in order to establish robust relationships between chemical structure and its physical or biological properties. Chemoinformatics addresses a broad range of problems in chemistry and biology; however, the most commonly known applications of chemoinformatics approaches have been arguably in the area of drug discovery where chemoinformatics tools have played a central role in the analysis and interpretation of structure-property data collected by the means of modern high throughput screening. Early stages in modern drug discovery often involved screening small molecules for their effects on a selected protein target or a model of a biological pathway. In the past fifteen years, innovative technologies that enable rapid synthesis and high throughput screening of large libraries of compounds have been adopted in almost all major pharmaceutical and biotech companies. As a result, there has been a huge increase in the number of compounds available on a routine basis to quickly screen for novel drug candidates against new targets/pathways. In contrast, such technologies have rarely become available to the academic research community, thus limiting its ability to conduct large scale chemical genetics or chemical genomics research. However, the landscape of publicly available experimental data collection methods for chemoinformatics has changed dramatically in very recent years. The term "virtual screening" is commonly associated with methodologies that rely on the explicit knowledge of three-dimensional structure of the target protein to identify potential bioactive compounds. Traditional docking protocols and scoring functions rely on explicitly defined three dimensional coordinates and standard definitions of atom types of both receptors and ligands. Albeit reasonably accurate in many cases, conventional structure based virtual screening approaches are relatively computationally inefficient, which has precluded them from screening really large compound collections. Significant progress has been achieved over many years of research in developing many structure based virtual screening approaches. This book is the first monograph that summarizes innovative applications of efficient chemoinformatics approaches towards the goal of screening large chemical libraries. The focus on virtual screening expands chemoinformatics beyond its traditional boundaries as a synthetic and data-analytical area of research towards its recognition as a predictive and decision support scientific discipline. The approaches discussed by the contributors to the monograph rely on chemoinformatics concepts such as: -representation of molecules using multiple descriptors of chemical structures -advanced chemical similarity calculations in multidimensional descriptor spaces -the use of advanced machine learning and data mining approaches for building quantitative and predictive structure activity models -the use of chemoinformatics methodologies for the analysis of drug-likeness and property prediction -the emerging trend on combining chemoinformatics and bioinformatics concepts in structure based drug discovery The chapters of the book are organized in a logical flow that a typical chemoinformatics project would follow - from structure representation and comparison to data analysis and model building to applications of structure-property relationship models for hit identification and chemical library design. It opens with the overview of modern methods of compounds library design, followed by a chapter devoted to molecular similarity analysis. Four sections describe virtual screening based on the using of molecular fragments, 2D pharmacophores and 3D pharmacophores. Application of fuzzy pharmacophores for libraries design is the subject of the next chapter followed by a chapter dealing with QSAR studies based on local molecular parameters. Probabilistic approaches based on 2D descriptors in assessment of biological activities are also described with an overview of the modern methods and software for ADME prediction. The book ends with a chapter describing the new approach of coding the receptor binding sites and their respective ligands in multidimensional chemical descriptor space that affords an interesting and efficient alternative to traditional docking and screening techniques. Ligand-based approaches, which are in the focus of this work, are more computationally efficient compared to structure-based virtual screening and there are very few books related to modern developments in this field. The focus on extending the experiences accumulated in traditional areas of chemoinformatics research such as Quantitative Structure Activity Relationships (QSAR) or chemical similarity searching towards virtual screening make the theme of this monograph essential reading for researchers in the area of computer-aided drug discovery. However, due to its generic data-analytical focus there will be a growing application of chemoinformatics approaches in multiple areas of chemical and biological research such as synthesis planning, nanotechnology, proteomics, physical and analytical chemistry and chemical genomics.
Download or read book Stochastic Methods for Estimation and Problem Solving in Engineering written by Kadry, Seifedine and published by IGI Global. This book was released on 2018-03-02 with total page 275 pages. Available in PDF, EPUB and Kindle. Book excerpt: Utilizing mathematical algorithms is an important aspect of recreating real-world problems in order to make important decisions. By generating a randomized algorithm that produces statistical patterns, it becomes easier to find solutions to countless situations. Stochastic Methods for Estimation and Problem Solving in Engineering provides emerging research on the role of random probability systems in mathematical models used in various fields of research. While highlighting topics, such as random probability distribution, linear systems, and transport profiling, this book explores the use and behavior of uncertain probability methods in business and science. This book is an important resource for engineers, researchers, students, professionals, and practitioners seeking current research on the challenges and opportunities of non-deterministic probability models.
Download or read book Applying Molecular and Materials Modeling written by Phillip Westmoreland and published by Springer Science & Business Media. This book was released on 2002-10-31 with total page 58 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.
Download or read book Chemoinformatics written by Johann Gasteiger and published by John Wiley & Sons. This book was released on 2006-12-13 with total page 680 pages. Available in PDF, EPUB and Kindle. Book excerpt: This first work to be devoted entirely to this increasingly important field, the "Textbook" provides both an in-depth and comprehensive overview of this exciting new area. Edited by Johann Gasteiger and Thomas Engel, the book provides an introduction to the representation of molecular structures and reactions, data types and databases/data sources, search methods, methods for data analysis as well as such applications as structure elucidation, reaction simulation, synthesis planning and drug design. A "hands-on" approach with step-by-step tutorials and detailed descriptions of software tools and Internet resources allows easy access for newcomers, advanced users and lecturers alike. For a more detailed presentation, users are referred to the "Handbook of Chemoinformatics", which will be published separately. Johann Gasteiger is the recipient of the 1991 Gmelin-Beilstein Medal of the German Chemical Society for Achievements in Computer Chemistry, and the Herman Skolnik Award of the Division of Chemical Information of the American Chemical Society (ACS) in 1997. Thomas Engel joined the research group headed by Johann Gasteiger at the University of Erlangen-Nuremberg and is a specialist in chemoinformatics.
Download or read book Methodologies and Applications for Analytical and Physical Chemistry written by A. K. Haghi and published by CRC Press. This book was released on 2018-07-17 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents an up-to-date review of modern materials and concepts, issues, and recent advances in analytical and physical chemistry. Distinguished scientists and engineers from key institutions worldwide have contributed chapters that provide a deep analysis of their particular subjects. The chapters discuss the composition and properties of complex materials as well as mixtures, processes, and the need for new and improved analytical technology.
