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Chemometric methods in molecular design

  • 359 Pages
  • 0.62 MB
  • 7757 Downloads
  • English

VCH , Weinheim, New York
QSAR (Biochemistry), Drugs -- De
Statementedited by Han van de Waterbeemd.
SeriesMethods and principles in medicinal chemistry ;, v. 2
ContributionsWaterbeemd, Han van de.
Classifications
LC ClassificationsQP517.S85 C44 1995
The Physical Object
Paginationxix, 359 p. :
ID Numbers
Open LibraryOL1121775M
ISBN 103527300449
LC Control Number94048562

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.

Edited by R. Mannhold, P. Krogsgaard-Larsen, H. Timmerman Chemometric Methods in Molecular Design Edited by Han van de Waterbeemd Volume 2 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 Price: $ the present handbook treats chemometric methods in molecular design.

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Download Book Chemometric Methods In Molecular Chemometric methods in molecular design book in PDF format. You can Read Online Chemometric Methods In Molecular Design here in PDF, EPUB, Mobi or Docx formats. Chemometric Methods In Molecular Design Author: Han van de Waterbeemd ISBN: Genre: Science File Size: 93 MB Format: PDF.

This practice-oriented handbook is a comprehensive account of modern chemometric methods in molecular design. It presents strategies for making more rational choices in Chemometric methods in molecular design book planning of syntheses, and describes techniques for analyzing biological and chemical : Chemometric Methods in Molecular Design ().pdf writen by Hendrik Timmerman, Raimund Mannhold, Povl Krogsgaard-Larsen, Han Van De Waterbeemd: The statistical analysis of experimental and theoretical data lies at the heart of modern drug design.

This practice-oriented handbook is a compre. An outstanding practical guide to the most common chemometric methods in use today Chemometrics explains how to apply the most widely used pattern recognition and multivariate calibration techniques to solve data analysis problems.

This practical guide describes all key methods in terms of processes and applications in order to help the reader easily identify the best technique for a given.

Design Matrices 22 Factorial Designs 25 Extending the Number of Factors 28 Extending the Number of Levels 28 An Example of a Factorial Design 29 Fractional Factorial Designs 32 Plackett–Burman and Taguchi Designs 35 The Application of a Plackett–Burman Design to the Screening.

•Design of Experiments –Use optimal methods to effectively map the data –Methods such as D-Optimal, E-Optimal and Kennard-Stone. –These methods only need to be run once. •Random Subsets –Select a set of samples entirely at random.

–Perform analysis and calculate errors. –Re-select a new random subset and repeat procedure. Chemometrics is inherently interdisciplinary, using methods frequently employed in core data-analytic disciplines such as multivariate statistics, applied mathematics, and computer science, in order to address problems in chemistry, biochemistry, medicine, biology and chemical engineering.

After Hugo Kubinyi’s volume on Hansch analysis and related approaches, the present handbook treats chemometric methods in molecular design. This Journal Full Site. Advanced Search. Log in; Register; Subscribe. Chemometrics is not a single tool but a range of methods including basic statistics, signal processing, factorial design, calibration, curve fitting, factor analysis, detection, pattern.

Buy Chemometric Methods in Molecular Design (Methods and Principles in Medicinal Chemistry) by Waterbeemd, Han van de, Timmerman, Hendrik, Mannhold, Raimund, Krogsgaard–Larsen, Povl (ISBN: ) from Amazon's Book Store.

Description Chemometric methods in molecular design FB2

Everyday low prices and free delivery on eligible : Paperback. Chemometric methods in molecular design. Weinheim ; New York: VCH, © (OCoLC) Online version: Chemometric methods in molecular design. Weinheim ; New York: VCH, © (OCoLC) Material Type: Internet resource: Document Type: Book, Internet Resource: All Authors / Contributors: Han van de Waterbeemd.

The statistical analysis of experimental and theoretical data lies at the heart of modern drug design.

Details Chemometric methods in molecular design PDF

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 techniq. Chemometric Methods in Molecular Design edited by Han van de Waterbeemd Weinheim • New York Basel • Cambridge • Tokyo.

Contents Preface v A Personal Foreword VII H. van de Waterbeemd 1 Introduction l H. van de Waterbeemd Quantitative Molecular Design 2 Chemometrics 3 The Hansch Approach 5 Modern Chemometric Approaches in.

1: Chemometric Techniques for Quantitative Analysis Richard Kramer pages, illustrated printed on acid-free paper Marcel-Dekker () ISBN $ Molecular Design Molecular design requires a method to enumerate the combinations which can be generated from a given set of molecular fragments (e.g., atoms or functional groups) and a GC model to predict their properties.

From: Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Chemometric Methods in Molecular Design Advanced Computer-Assisted Techniques in Drug Discovery ISBN ISBN 0 VCH Verlagsgesellschaft mbH.

D 1 Weinheim (Bundesrepublik Deutschland), Distribution: VCH, Postfach 10 11 61, D Weinheim (Bundesrepublik Deutschland).

Modern Chemometric Approaches in Molecular Design Last Updated on Sat, 07 Nov | Biological Activity Biological activities seldom depend on just one or two chemical properties, and subsequently, a complex matrix of data must often be analyzed.

In the book "Chemometrics in practical applications", various practical applications of chemometric methods in chemistry, biochemistry and chemical technology are presented, and selected chemometric methods are described in tutorial style. The book contains 14 independent chapters and is devoted to filling the gap between textbooks on multivariate data analysis and research journals on.

Title:Chemometric Analysis of Some Biologically Active Groups of Drugs on the Basis Chromatographic and Molecular Modeling Data VOLUME: 11 ISSUE: 5 Author(s):Jolanta Stasiak, Marcin Koba, Tomasz Baczek and Adam Bucinski Affiliation:Department of Toxicology, Faculty of Pharmacy, Collegium Medicum in Bydgoszcz of Nicolaus Copernicus University in Toru, Dr.

Jurasza 8. Explores experimental design and its use in statistical analysis. Divided into five parts, it covers the statistical methods used in experimental design; introduces randomization, replication and blocking; explores designs with more than one factor focusing chiefly on two-level designs; examines fractional factorial designs; and discusses response surface s: 1.

Various chemometric methods, based on different theoretical molecular descriptors, have been applied: explorative techniques (such as PCA for ranking, SOM for similarity analysis), modeling approaches by multiple-linear regression (MLR, in particular OLS), and classification methods (mainly k-NN, CART, CP-ANN).

chemometric methods. Chemometric methods in analytics is the discipline that uses mathematical and statistical methods to obtain relevant information on material systems. With the availability of personal computers at the beginning of the s, a new age commenced for the acquisition, proc-essing and interpretation of chemical data.

In fact. In book: Chemometrics: Methods, Applications and New Research for the rational design of novel potent compounds. for compounds ranking. 3D-QSAR methods, including comparative molecular. This chapter surveys the QSAR modeling approaches (developed by the author's research group) for the validated prediction of environmental properties of organic pollutants.

Various chemometric methods, based on different theoretical molecular descriptors, have been applied: explorative techniques (such as PCA for ranking, SOM for similarity analysis), modeling approaches by multiple-linear.

In this chapter, firstly, we briefly review aspects of the approximation of quantum chemistry, molecular electrostatic potential (MEP), and chemometrics techniques, which are accredited as important tools in the development of chemical science and are frequently used in.

Title:Quantitative Structure-activity Relationships of Imidazole-containing Farnesyltransferase Inhibitors Using Different Chemometric Methods VOLUME: 9 ISSUE: 3 Author(s):Ali Shayanfar, Saeed Ghasemi, Somaieh Soltani, Karim Asadpour-Zeynali, Robert J.

Doerksen and Abolghasem Jouyban Affiliation:Department of Medicinal Chemistry, Faculty of Pharmacy Tabriz University of Medical.

Advanced and sensitive spectrophotometric and chemometric analytical methods were successfully established for the stability-indicating assay of cromolyn sodium (CS) and its alkaline degradation products (Deg1 and Deg2). Spectrophotometric mean centering ratio spectra method (MCR) and chemometric methods, including principal component regression (PCR) and partial least square (PLS-2) methods.This review examines the various production and processing stages, and considers the use of chemometric methods in identifying and understanding relationships from measured study parameters via statistical methods, across microalgae production stages.

This approach enables collection of relevant information for system performance assessment.In book: Chemometrics in Practical Applications the process of producing a new drug by employing chemometric methods. Journal of Computer-Aided Molecular Design, Vol. 22, No. 12, (December.