Advanced Methods And Applications In Chemoinformatics
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Advanced Methods and Applications in Chemoinformatics by Eduardo Alberto Castro,A. K. Haghi Pdf
"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.
Chemoinformatics and Advanced Machine Learning Perspectives: Complex Computational Methods and Collaborative Techniques by Lodhi, Huma,Yamanishi, Yoshihiro Pdf
"This book is a timely compendium of key elements that are crucial for the study of machine learning in chemoinformatics, giving an overview of current research in machine learning and their applications to chemoinformatics tasks"--Provided by publisher.
Chemoinformatics by Hossein G. Gilani,Katia G. Samper,Reza Khodaparast Haghi Pdf
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.
Chemometrics Applications and Research by Andrew G. Mercader,Pablo R. Duchowicz,P. M. Sivakumar Pdf
This important new book provides innovative material, including peer-reviewed chapters and survey articles on new applied research and development, in the scientifically important field of QSAR in medicinal chemistry. QSAR is a growing field because available computing power is continuously increasing, QSAR’s potential is enormous, limited only by the quantity and quality of the available experimental input, which are also continuously improving. The number of possible structures for the design of new organic compounds is difficult to imagine, and QSAR helps to predict their activities even before synthesis. The book provides a wealth of valuable information and: • Presents an overview of recent developments in QSAR methodologies along with a brief history of QSAR • Covers the available web resource tools and in silico techniques used in virtual screening and drug discovery processes, compiling an extensive review of web resources in the following categories: databases related to chemical compounds, drug targets, and ADME/toxicity prediction; molecular modeling and drug designing; virtual screening; pharmacophore generation; molecular descriptor calculation software; software for quantum mechanics; ligand binding affinities (docking); and software related to ADME/toxicity prediction • Reviews the rm2 as a more stringent measure for the assessment of model predictivity compared to traditional validation metrics, being specifically important since validation is a crucial step in any QSAR study • Presents linear model improvement techniques that take into account the conformation flexibility of the modeled molecules • Summarizes the building processes of four different pharmacophore models: common-feature, 3D-QSAR, protein-, and protein-ligand complexes • Shows the role of different conceptual density functional theory based chemical reactivity descriptors, such as hardness, electrophilicity, net electrophilicity, and philicity in the design of different QSAR/QSPR/QSTR models • Reviews the use of chemometrics in PPAR research highlighting its substantial contribution in identifying essential structural characteristics and understanding the mechanism of action • Presents the structures and QSARs of antimicrobial and immunosuppressive cyclopeptides, discussing the balance of antimicrobial and haemolytic activities for designing new antimicrobial cyclic peptides • Shows the relationship between DFT global descriptors and experimental toxicity of a selected group of polychlorinated biphenyls, exploring the efficacy of three DFT descriptors • Reviews the applications of Quantitative Structure-Relative Sweetness Relationships (QSRSR), showing that the last decade was marked by an increase in the number of studies regarding QSAR applications for both understanding the sweetness mechanism and synthesizing novel sweetener compounds for the food additive industry The wide coverage makes this book an excellent reference for those in chemistry, pharmacology, and medicine as well as for research centers, governmental organizations, pharmaceutical companies, and health and environmental control organizations.
Chemoinformatics and Advanced Machine Learning Perspectives by Huma M. Lodhi,Yoshihiro Yamanashi Pdf
"This book is a timely compendium of key elements that are crucial for the study of machine learning in chemoinformatics, giving an overview of current research in machine learning and their applications to chemoinformatics tasks"--Provided by publisher.
An Introduction to Chemoinformatics by Andrew R. Leach,V.J. Gillet Pdf
This book aims to provide an introduction to the major techniques of chemoinformatics. It is the first text written specifically for this field. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature.
Formalized Probability Theory and Applications Using Theorem Proving by Hasan, Osman Pdf
Scientists and engineers often have to deal with systems that exhibit random or unpredictable elements and must effectively evaluate probabilities in each situation. Computer simulations, while the traditional tool used to solve such problems, are limited in the scale and complexity of the problems they can solve. Formalized Probability Theory and Applications Using Theorem Proving discusses some of the limitations inherent in computer systems when applied to problems of probabilistic analysis, and presents a novel solution to these limitations, combining higher-order logic with computer-based theorem proving. Combining practical application with theoretical discussion, this book is an important reference tool for mathematicians, scientists, engineers, and researchers in all STEM fields.
Nanotechnology: Concepts, Methodologies, Tools, and Applications by Management Association, Information Resources Pdf
Over the past few decades, devices and technologies have been significantly miniaturized from one generation to the next, providing far more potential in a much smaller package. The smallest of these recently developed tools are miniscule enough to be invisible to the naked eye. Nanotechnology: Concepts, Methodologies, Tools, and Applications describes some of the latest advances in microscopic technologies in fields as diverse as biochemistry, materials science, medicine, and electronics. Through its investigation of theories, applications, and new developments in the nanotechnology field, this impressive reference source will serve as a valuable tool for researchers, engineers, academics, and students alike.
Modern Physical Chemistry: Engineering Models, Materials, and Methods with Applications by Reza K. Haghi,Emili Besalu,Maciej Jaroszewski,Sabu Thomas,Praveen K.M. Pdf
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.
In the literature, several terms are used synonymously to name the topic of this book: chem-, chemi-, or chemo-informatics. A widely recognized de- nition of this discipline is the one by Frank Brown from 1998 (1) who defined chemoinformatics as the combination of “all the information resources that a scientist needs to optimize the properties of a ligand to become a drug. ” In Brown’s definition, two aspects play a fundamentally important role: de- sion support by computational means and drug discovery, which distinguishes it from the term “chemical informatics” that was introduced at least ten years earlier and described as the application of information technology to ch- istry (not with a specific focus on drug discovery). In addition, there is of course “chemometrics,” which is generally understood as the application of statistical methods to chemical data and the derivation of relevant statistical models and descriptors (2). The pharmaceutical focus of many developments and efforts in this area—and the current popularity of gene-to-drug or si- lar paradigms—is further reflected by the recent introduction of such terms as “discovery informatics” (3), which takes into account that gaining kno- edge from chemical data alone is not sufficient to be ultimately successful in drug discovery. Such insights are well in accord with other views that the boundaries between bio- and chemoinformatics are fluid and that these d- ciplines should be closely combined or merged to significantly impact b- technology or pharmaceutical research (4).
Big Data Applications in the Telecommunications Industry by Ouyang, Ye,Hu, Mantian Pdf
The growing presence of smart phones and smart devices has caused significant changes to wireless networks. With the ubiquity of these technologies, there is now increasingly more available data for mobile operators to utilize. Big Data Applications in the Telecommunications Industry is a comprehensive reference source for the latest scholarly material on the use of data analytics to study wireless networks and examines how these techniques can increase reliability and profitability, as well as network performance and connectivity. Featuring extensive coverage on relevant topics, such as accessibility, traffic data, and customer satisfaction, this publication is ideally designed for engineers, students, professionals, academics, and researchers seeking innovative perspectives on data science and wireless network communications.
Complexity Science, Living Systems, and Reflexing Interfaces: New Models and Perspectives by Orsucci, Franco Pdf
There are new and important advancements in todays complexity theories in ICT and requires an extraordinary perspective on the interaction between living systems and information technologies. With human evolution and its continuous link with the development of new tools and environmental changes, technological advancements are paving the way for new evolutionary steps. Complexity Science, Living Systems, and Reflexing Interfaces: New Models and Perspectives is a collection of research provided by academics and scholars aiming to introduce important advancements in areas such as artificial intelligence, evolutionary computation, neural networks, and much more. This scholarly piece will provide contributions that will define the line of development in complexity science.
Data Mining: Concepts, Methodologies, Tools, and Applications by Management Association, Information Resources Pdf
Data mining continues to be an emerging interdisciplinary field that offers the ability to extract information from an existing data set and translate that knowledge for end-users into an understandable way. Data Mining: Concepts, Methodologies, Tools, and Applications is a comprehensive collection of research on the latest advancements and developments of data mining and how it fits into the current technological world.
Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment by Kunal Roy,Supratik Kar,Rudra Narayan Das Pdf
Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods. Includes numerous practical examples related to QSAR methods and applications Follows the Organization for Economic Co-operation and Development principles for QSAR model development Discusses related techniques such as structure-based design and the combination of structure- and ligand-based design tools
Tutorials in Chemoinformatics by Alexandre Varnek Pdf
30 tutorials and more than 100 exercises in chemoinformatics, supported by online software and data sets Chemoinformatics is widely used in both academic and industrial chemical and biochemical research worldwide. Yet, until this unique guide, there were no books offering practical exercises in chemoinformatics methods. Tutorials in Chemoinformatics contains more than 100 exercises in 30 tutorials exploring key topics and methods in the field. It takes an applied approach to the subject with a strong emphasis on problem-solving and computational methodologies. Each tutorial is self-contained and contains exercises for students to work through using a variety of software packages. The majority of the tutorials are divided into three sections devoted to theoretical background, algorithm description and software applications, respectively, with the latter section providing step-by-step software instructions. Throughout, three types of software tools are used: in-house programs developed by the authors, open-source programs and commercial programs which are available for free or at a modest cost to academics. The in-house software and data sets are available on a dedicated companion website. Key topics and methods covered in Tutorials in Chemoinformatics include: Data curation and standardization Development and use of chemical databases Structure encoding by molecular descriptors, text strings and binary fingerprints The design of diverse and focused libraries Chemical data analysis and visualization Structure-property/activity modeling (QSAR/QSPR) Ensemble modeling approaches, including bagging, boosting, stacking and random subspaces 3D pharmacophores modeling and pharmacological profiling using shape analysis Protein-ligand docking Implementation of algorithms in a high-level programming language Tutorials in Chemoinformatics is an ideal supplementary text for advanced undergraduate and graduate courses in chemoinformatics, bioinformatics, computational chemistry, computational biology, medicinal chemistry and biochemistry. It is also a valuable working resource for medicinal chemists, academic researchers and industrial chemists looking to enhance their chemoinformatics skills.
