Statistical Modelling of Molecular Descriptors in QSAR/QSPR

This book supplies an application-oriented introduction to molecular simulation techniques used to study a wide range of problems in molecular biology. Each chapter focuses in detail on one kind of application, including the scientific background, the appropriate methodology and the relationship to experimental results. The book contains many areas of interest to basic and industrial scientists, including: – flexibility of peptides – protein-peptide interactions – ion translocation across membranes – modelling protein and nucleic acid conformations – stability of mutant proteins – modelling conformational transitions Currently the only up-to-date compilation available, this book enables readers to get an overview of the methods and how they are used in various specialized applications without having to search for them in a large number of papers in different journals.

Bayesian methods combine the evidence from the data at hand with previous quantitative knowledge to analyse practical problems in a wide range of areas. The calculations were previously complex, but it is now possible to routinely apply Bayesian methods due to advances in computing technology and the use of new sampling methods for estimating parameters. Such developments together with the availability of freeware such as WINBUGS and R have facilitated a rapid growth in the use of Bayesian methods, allowing their application in many scientific disciplines, including applied statistics, public health research, medical science, the social sciences and economics. Following the success of the first edition, this reworked and updated book provides an accessible approach to Bayesian computing and analysis, with an emphasis on the principles of prior selection, identification and the interpretation of real data sets. The second edition: Provides an integrated presentation of theory, examples, applications and computer algorithms. Discusses the role of Markov Chain Monte Carlo methods in computing and estimation. Includes a wide range of interdisciplinary applications, and a large selection of worked examples from the health and social sciences. Features a comprehensive range of methodologies and modelling techniques, and examines model fitting in practice using Bayesian principles. Provides exercises designed to help reinforce the reader’s knowledge and a supplementary website containing data sets and relevant programs. Bayesian Statistical Modelling is ideal for researchers in applied statistics, medical science, public health and the social sciences, who will benefit greatly from the examples and applications featured. The book will also appeal to graduate students of applied statistics, data analysis and Bayesian methods, and will provide a great source of reference for both researchers and students. Praise for the First Edition: “It is a remarkable achievement to have carried out such a range of analysis on such a range of data sets. I found this book comprehensive and stimulating, and was thoroughly impressed with both the depth and the range of the discussions it contains.” – ISI – Short Book Reviews “This is an excellent introductory book on Bayesian modelling techniques and data analysis” – Biometrics “The book fills an important niche in the statistical literature and should be a very valuable resource for students and professionals who are utilizing Bayesian methods.” – Journal of Mathematical Psychology

Provides an accessible foundation to Bayesian analysis using real world models This book aims to present an introduction to Bayesian modelling and computation, by considering real case studies drawn from diverse fields spanning ecology, health, genetics and finance. Each chapter comprises a description of the problem, the corresponding model, the computational method, results and inferences as well as the issues that arise in the implementation of these approaches. Case Studies in Bayesian Statistical Modelling and Analysis: Illustrates how to do Bayesian analysis in a clear and concise manner using real-world problems. Each chapter focuses on a real-world problem and describes the way in which the problem may be analysed using Bayesian methods. Features approaches that can be used in a wide area of application, such as, health, the environment, genetics, information science, medicine, biology, industry and remote sensing. Case Studies in Bayesian Statistical Modelling and Analysis is aimed at statisticians, researchers and practitioners who have some expertise in statistical modelling and analysis, and some understanding of the basics of Bayesian statistics, but little experience in its application. Graduate students of statistics and biostatistics will also find this book beneficial.

Presenting a concise, basic introduction to modelling and computational chemistry this text includes relevant introductory material to ensure greater accessibility to the subject. Provides a comprehensive introduction to this evolving and developing field Focuses on MM, MC, and MD with an entire chapter devoted to QSAR and Discovery Chemistry. Includes many real chemical applications combined with worked problems and solutions provided in each chapter Ensures that up-to-date treatment of a variety of chemical modeling techniques are introduced.

Spatial point processes are mathematical models used to describe and analyse the geometrical structure of patterns formed by objects that are irregularly or randomly distributed in one-, two- or three-dimensional space. Examples include locations of trees in a forest, blood particles on a glass plate, galaxies in the universe, and particle centres in samples of material. Numerous aspects of the nature of a specific spatial point pattern may be described using the appropriate statistical methods. Statistical Analysis and Modelling of Spatial Point Patterns provides a practical guide to the use of these specialised methods. The application-oriented approach helps demonstrate the benefits of this increasingly popular branch of statistics to a broad audience. The book: Provides an introduction to spatial point patterns for researchers across numerous areas of application Adopts an extremely accessible style, allowing the non-statistician complete understanding Describes the process of extracting knowledge from the data, emphasising the marked point process Demonstrates the analysis of complex datasets, using applied examples from areas including biology, forestry, and materials science Features a supplementary website containing example datasets. Statistical Analysis and Modelling of Spatial Point Patterns is ideally suited for researchers in the many areas of application, including environmental statistics, ecology, physics, materials science, geostatistics, and biology. It is also suitable for students of statistics, mathematics, computer science, biology and geoinformatics.

Finding the new remedy for a certain disease: an inspired goal. QSAR, an invaluable tool in drug design, aids scientists to attain this aim. This book is a long-awaited comprehensive text to QSAR and related approaches. It provides a practice-oriented introduction to the theory, methods and analyses for QSAR relationships, including modelling-based and 3D approaches. Hugo Kubinyi is a leading expert in QSAR. Readers will benefit from the author's 20 years of practical experience, from his careful calculations and recalculations of thousands of QSAR equations. Among the topics covered are: – physiocochemical parameters – quantitative models – statistical methods – Hansch analysis – Free Wilson analysis – 3D-QSAR approaches The book can readily be used as a textbook due to its high didactic value and numerous examples (over 200 equations and 1100 references).

The promotion of standards and guidelines to advance quality assurance and control is an integral part of the health care sector. Quantitative methods are needed to monitor, control and improve the quality of medical processes. Statistical Development of Quality in Medicine presents the statistical concepts behind the application of industrial quality control methods. Filled with numerous case studies and worked examples, the text enables the reader to choose the relevant control chart, to critically apply it, improve it if necessary, and monitor its stability. Furthermore, the reader is provided with the necessary background to critically assess the literature on the application of control charts and risk adjustment and to apply the findings. Contains a user-friendly introduction, setting out the necessary statistical concepts used in the field. Uses numerous real-life case studies from the literature and the authors’ own research as the backbone of the text. Provides a supplementary website featuring problems and answers drawn from the book, alongside examples in Statgraphics. The accessible style of Statistical Development of in Clinical Medicine invites a large readership. It is primarily aimed at health care officials, and personnel responsible for developing and controlling the quality of health care services. However, it is also ideal for statisticians working with health care problems, diagnostic and pharmaceutical companies, and graduate students of quality control.

Financial Modelling in Practice: A Concise Guide for Intermediate and Advanced Level is a practical, comprehensive and in-depth guide to financial modelling designed to cover the modelling issues that are relevant to facilitate the construction of robust and readily understandable models. Based on the authors extensive experience of building models in business and finance, and of training others how to do so this book starts with a review of Excel functions that are generally most relevant for building intermediate and advanced level models (such as Lookup functions, database and statistical functions and so on). It then discusses the principles involved in designing, structuring and building relevant, accurate and readily understandable models (including the use of sensitivity analysis techniques) before covering key application areas, such as the modelling of financial statements, of cash flow valuation, risk analysis, options and real options. Finally, the topic of financial modelling using VBA is treated. Practical examples are used throughout and model examples are included in the attached CD-ROM. Aimed at intermediate and advanced level modellers in Excel who wish to extend and consolidate their knowledge, this book is focused, practical, and application-driven, facilitating knowledge to build or audit a much wider range of financial models. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.

The statistical analysis of experimental and theoretical data lies at the heart of modern drug design. This practice-oriented handbook is a comprehensive account of modern chemometric methods in molecular design. It presents strategies for making more rational choices in the planning of syntheses, and describes techniques for analyzing biological and chemical data. Written by the world's experts, it provides in-depth information on * molecular concepts * experimental design in the planning of syntheses * multivariate analysis of chemical and biological data * statistical validation of QSAR results An additional benefit: the book contains a critical survey of commercially available software packages both for statistical analysis as well as for special applications. Industrial and academic researches in medicinal chemistry and organic chemistry will value this book as a useful source of information for their daily work. Also available: Advanced Computer-Assisted Techniques in Drug Discovery, edited by H. van de Waterbeemd

Filling the gap for a book covering vibronic, nonadiabatic and diabatic couplings as well as radiationless processes in context, this monograph compiles classic and cutting-edge work from numerous researchers into one handy source. Alongside a description of radiationless processes in statistical large molecules and calculational methods for intramolecular distributions, the authors also investigate the nuclear coordinate dependence of matrix elements. Whole chapters are devoted to the mathematical description of the lifetime and decay of a prepared states as well as miscellaneous applications. The text is supplemented by a number of appendices for optimum usability. With its integration of the necessary mathematical rigor, this is primarily intended for graduate students in theoretical physics and chemistry, but is also indispensable reading for those working in molecular physics, physical chemistry and laser physics.