Topological Indices and Related Descriptors in QSAR and QSPAR reviews the state of the art in this field and highlights the important advances in the generation of descriptors calculated directly from the structure of molecules. This long-awaited comprehensive book provides all the necessary information to calculate and use these descriptors for deriving structure-activity and structure-property relationships. Written by leading experts in the field, this book discusses the physicochemical significance, strengths, and weaknesses of these indices and presents numerous examples of applications. This book will be a valuable reference for anyone involved in the use of QSAR and QSPAR in the pharmaceutical, applied chemical, and environmental sciences. It is also suitable for use as a supplementary textbook on related graduate level courses.
This volume constitutes the selected papers presented at the First International Conference on Advanced Network Technologies and Intelligent Computing, ANTIC 2021, hed in Varanasi, India, in December 2021. Due to the COVID-19 pandemic the conference was held online. The 61 papers presented were thoroughly reviewed and selected from 593 submissions. They are organized in topical sections on advanced network technologies and intelligent computing. ;
This volume conveys some of the surprises, puzzles and success stories in high-dimensional and complex data analysis and related fields. Its peer-reviewed contributions showcase recent advances in variable selection, estimation and prediction strategies for a host of useful models, as well as essential new developments in the field. The continued and rapid advancement of modern technology now allows scientists to collect data of increasingly unprecedented size and complexity. Examples include epigenomic data, genomic data, proteomic data, high-resolution image data, high-frequency financial data, functional and longitudinal data, and network data. Simultaneous variable selection and estimation is one of the key statistical problems involved in analyzing such big and complex data. The purpose of this book is to stimulate research and foster interaction between researchers in the area of high-dimensional data analysis. More concretely, its goals are to: 1) highlight and expand the breadth of existing methods in big data and high-dimensional data analysis and their potential for the advancement of both the mathematical and statistical sciences; 2) identify important directions for future research in the theory of regularization methods, in algorithmic development, and in methodologies for different application areas; and 3) facilitate collaboration between theoretical and subject-specific researchers.
This book features high-quality research papers presented at the 2nd International Conference on Sustainable Expert Systems (ICSES 2021), held in Nepal during September 17–18, 2021. The book focusses on the research information related to artificial intelligence, sustainability, and expert systems applied in almost all the areas of industries, government sectors, and educational institutions worldwide. The main thrust of the book is to publish the conference papers that deal with the design, implementation, development, testing, and management of intelligent and sustainable expert systems and also to provide both theoretical and practical guidelines for the deployment of these systems.
Malaria is one of the most important tropical diseases in the history of the world. This vector-borne disease has been a significant cause of morbidity and mortality in tropical countries of Africa, Asia, and Latin America. As such, this book provides updated information on epidemiological and public health research of malaria conducted in the last decade. Over four sections, chapters discuss such topics as diagnosis, epidemiology and surveillance, policy and prevention, and vector control and vaccines.
Advances in Mathematical Chemistry and Applications highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes. Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology. Volume 1 includes chapters on mathematical structural descriptors of molecules and biomolecules, applications of partially ordered sets (posets) in chemistry, optimal characterization of molecular complexity using graph theory, different connectivity matrices and their polynomials, use of 2D fingerprints in similarity-based virtual screening, mathematical approaches to molecular structure generation, comparability graphs, applications of molecular topology in drug design, density functional theory of chemical reactivity, application of mathematical descriptors in the quantification of drug-likeness, utility of pharmacophores in drug design, and much more. - Brings together both the theoretical and practical aspects of the fundamental concepts of mathematical chemistry - Covers applications in diverse areas of physics, chemistry, drug discovery, predictive toxicology, systems biology, chemoinformatics, and bioinformatics - Revised 2015 edition includes a new chapter on the current landscape of hierarchical QSAR modelling - About half of the book focuses primarily on current work, new applications, and emerging approaches for the mathematical characterization of essential aspects of molecular structure, while the other half describes applications of structural approach to new drug discovery, virtual screening, protein folding, predictive toxicology, DNA structure, and systems biology
Method Development in Analytical HPLC presents the essential information for understanding the process of developing an HPLC method of analysis. It includes foundational information related to HPLC, as well as discussion of sample types, the properties of analytes and matrices in the samples, and sample preparation. The core of the book describes the best ways for approaching method development in various types of HPLC and the criteria for method optimization and validation. This book provides clear guidance for adopting analytical methods from the literature and describes the development of original methods with selection of the suitable type of HPLC, of specific columns, mobile phase, and detection techniques with an emphasis on the use of mass spectrometry for detection, as well as optimization and validation of the chosen analytical method. The book includes useful details on method development for specific types of chromatography such as RP-HPLC, HILIC, ion exchange, size exclusion, and chiral. Method Development in Analytical HPLC also includes information about green chemistry in analytical methods, computer assisted method development, and other key contemporary aspects of the subject. - Offers a systematic and logical presentation of the foundational of analytical HPLC - Goes in-depth on method development for specific types of chromatography such as RP-HPLC, HILIC, ion exchange, and size exclusion - Includes methods with an emphasis on the use of mass spectrometry for detection
Essentials in Modern HPLC Separations, Second Edition discusses the role of separation in high performance liquid chromatography (HPLC). This new and updated edition systematically presents basic concepts as well as new developments in HPLC. Starting with a description of basic concepts, it provides important guidance for the practical utilization of various HPLC procedures, such as the selection of the HPLC type, proper choice of the chromatographic column, selection of mobile phase and selection of the method of detection, all of which are in correlation with the physico-chemical characteristics of the compounds separated. Every chapter has been carefully reviewed, with several new sections added to bring the book completely up-to-date. Hence, it is a valuable reference for students and professors in chemistry. - Provides a thoroughly updated resource, with an entirely new section on Computer-aided Method Development in HPLC and new subsections on miniaturization and automation in HPLC, chemometric aspects of HPLC, green solvent use in HPLC, and more - Includes insights into the chromatographic process to find the optimum solution for analyzing complex samples - Presents a basis for understanding the utilization of modern HPLC for applications, particularly for the analysis of pharmaceutical, biological, food, beverage and environmental samples
Multiscale Modeling for Process Safety Applications is a new reference demonstrating the implementation of multiscale modeling techniques on process safety applications. It is a valuable resource for readers interested in theoretical simulations and/or computer simulations of hazardous scenarios. As multi-scale modeling is a computational technique for solving problems involving multiple scales, such as how a flammable vapor cloud might behave if ignited, this book provides information on the fundamental topics of toxic, fire, and air explosion modeling, as well as modeling jet and pool fires using computational fluid dynamics. The book goes on to cover nanomaterial toxicity, QPSR analysis on relation of chemical structure to flash point, molecular structure and burning velocity, first principle studies of reactive chemicals, water and air reactive chemicals, and dust explosions. Chemical and process safety professionals, as well as faculty and graduate researchers, will benefit from the detailed coverage provided in this book. - Provides the only comprehensive source addressing the use of multiscale modeling in the context of process safety - Bridges multiscale modeling with process safety, enabling the reader to understand mapping between problem detail and effective usage of resources - Presents an overall picture of addressing safety problems in all levels of modeling and the latest approaches to each in the field - Features worked out examples, case studies, and a question bank to aid understanding and involvement for the reader
