Multivariate Chemometrics in QSAR PDF Download

Author: Peter P. Mager
Publisher: John Wiley & Sons
ISBN:
Category : Mathematics
Languages : en
Pages : 368

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Book Description
Applies a number of multivariate methods to medicinal, agricultural, and organic chemistry, with particular focus on multiple and multivariate regression and principle component analysis. Presents the experimental design, assumptions, advantages, and limitations of the tests employed. While theoretical procedures are exemplified on numerical data, the theory underlying these techniques are described in nonmathematical terms. In an effort to strive for ?scientific unity through a diversity of opinions,? peer commentaries by prominent researchers are included in the text, enabling experimenters to better decide the advantages of various methods and the quantitative structure-activity analysis as a whole.

Author: Han van de Waterbeemd
Publisher: John Wiley & Sons
ISBN: 352761544X
Category : Science
Languages : en
Pages : 379

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Book Description
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

Author: Kurt Varmuza
Publisher: CRC Press
ISBN: 1420059491
Category : Mathematics
Languages : en
Pages : 328

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Book Description
Using formal descriptions, graphical illustrations, practical examples, and R software tools, Introduction to Multivariate Statistical Analysis in Chemometrics presents simple yet thorough explanations of the most important multivariate statistical methods for analyzing chemical data. It includes discussions of various statistical methods, such as

Author: Alexey L. Pomerantsev
Publisher: Nova Publishers
ISBN: 9781594542572
Category : Chemometrics
Languages : en
Pages : 342

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Book Description
Chemometrics is the chemical discipline that uses mathematical, statistical and other methods employing formal logic: to design or select optimal measurement procedures and experiments, and -- to provide maximum relevant chemical information by analysing chemical data. Being conceived as a branch of analytical chemistry, chemometrics now is a general approach. It extracts relevant information out of measured data, regardless of their origin: chemical, physical, biological, etc. Chemometrics has been applied in different areas, and most successfully in multivariate calibration, pattern recognition, classification and discriminant analysis, multivariate modelling, and monitoring of processes. The main chemometric principle is a concept of hidden data structures that can be found using methods of multivariate data analysis. These are the well-known statistic tools such as partial least squares (PLS), soft independent modelling of class analogy (SIMCA), principal-component regression (PCR), wavelet analysis, and many others. Current activities of chemometricians fall into two main categories: (1) development of new methods for manipulating multivariate data and (2) new applications of the known chemometric techniques in different areas such as environment control, food industry, agriculture, medicine, and engineering.

Author: Kunal Roy
Publisher: John Wiley & Sons
ISBN: 1119681596
Category : Science
Languages : de
Pages : 596

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Book Description
CHEMOMETRICS AND CHEMINFORMATICS IN AQUATIC TOXICOLOGY Explore chemometric and cheminformatic techniques and tools in aquatic toxicology Chemometrics and Cheminformatics in Aquatic Toxicology delivers an exploration of the existing and emerging problems of contamination of the aquatic environment through various metal and organic pollutants, including industrial chemicals, pharmaceuticals, cosmetics, biocides, nanomaterials, pesticides, surfactants, dyes, and more. The book discusses different chemometric and cheminformatic tools for non-experts and their application to the analysis and modeling of toxicity data of chemicals to various aquatic organisms. You’ll learn about a variety of aquatic toxicity databases and chemometric software tools and webservers as well as practical examples of model development, including illustrations. You’ll also find case studies and literature reports to round out your understanding of the subject. Finally, you’ll learn about tools and protocols including machine learning, data mining, and QSAR and ligand-based chemical design methods. Readers will also benefit from the inclusion of: A thorough introduction to chemometric and cheminformatic tools and techniques, including machine learning and data mining An exploration of aquatic toxicity databases, chemometric software tools, and webservers Practical examples and case studies to highlight and illustrate the concepts contained within the book A concise treatment of chemometric and cheminformatic tools and their application to the analysis and modeling of toxicity data Perfect for researchers and students in chemistry and the environmental and pharmaceutical sciences, Chemometrics and Cheminformatics in Aquatic Toxicology will also earn a place in the libraries of professionals in the chemical industry and regulators whose work involves chemometrics.

Author: Kunal Roy
Publisher: Springer
ISBN: 3319172816
Category : Science
Languages : en
Pages : 129

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Book Description
This brief goes back to basics and describes the Quantitative structure-activity/property relationships (QSARs/QSPRs) that represent predictive models derived from the application of statistical tools correlating biological activity (including therapeutic and toxic) and properties of chemicals (drugs/toxicants/environmental pollutants) with descriptors representative of molecular structure and/or properties. It explains how the sub-discipline of Cheminformatics is used for many applications such as risk assessment, toxicity prediction, property prediction and regulatory decisions apart from drug discovery and lead optimization. The authors also present, in basic terms, how QSARs and related chemometric tools are extensively involved in medicinal chemistry, environmental chemistry and agricultural chemistry for ranking of potential compounds and prioritizing experiments. At present, there is no standard or introductory publication available that introduces this important topic to students of chemistry and pharmacy. With this in mind, the authors have carefully compiled this brief in order to provide a thorough and painless introduction to the fundamental concepts of QSAR/QSPR modelling. The brief is aimed at novice readers.

Author: Matthias Dehmer
Publisher: John Wiley & Sons
ISBN: 3527645012
Category : Medical
Languages : en
Pages : 437

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Book Description
This handbook and ready reference presents a combination of statistical, information-theoretic, and data analysis methods to meet the challenge of designing empirical models involving molecular descriptors within bioinformatics. The topics range from investigating information processing in chemical and biological networks to studying statistical and information-theoretic techniques for analyzing chemical structures to employing data analysis and machine learning techniques for QSAR/QSPR. The high-profile international author and editor team ensures excellent coverage of the topic, making this a must-have for everyone working in chemoinformatics and structure-oriented drug design.

Author: Barry K. Lavine
Publisher: American Chemical Society
ISBN:
Category : Science
Languages : en
Pages : 224

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Book Description
Chemometrics and Chemoinformatics will provide chemists and other scientists with the fundamental knowledge on chemometrics coupled with chemoinformatics.

Author: Andrew G. Mercader
Publisher: CRC Press
ISBN: 1498722598
Category : Science
Languages : en
Pages : 446

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Book Description
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

Author: A. K. Gupta
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 311091669X
Category : Mathematics
Languages : en
Pages : 400

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Book Description
This volume contains the papers from the Sixth Eugene Lukacs Symposium on ''Multidimensional Statistical Analysis and Random Matrices'', which was held at the Bowling Green State University, Ohio, USA, 29--30 March 1996. Multidimensional statistical analysis and random matrices have been the topics of great research. The papers presented in this volume discuss many varied aspects of this all-encompassing topic. In particular, topics covered include generalized statistical analysis, elliptically contoured distribution, covariance structure analysis, metric scaling, detection of outliers, density approximation, and circulant and band random matrices.