Multidimensional Pharmacochemistry

Multidimensional Pharmacochemistry

Design of Safer Drugs

1st Edition - January 22, 1985

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  • Author: Peter Mager
  • eBook ISBN: 9780323150477

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Multidimensional Pharmacochemistry: Design of Safer Drugs deals with techniques based on the theory of simultaneous statistical inference and the qualitative rules that can be applied in solving problems of high toxicity. This book points out that the multidimensional view of data analysis can be applied to solve problems in medicinal chemistry. Investigators use different approaches; a certain procedure can prove to be the most beneficial for a specific drug design. This text presents the theoretical assumptions that mathematicians make to derive the basis for their multivariate techniques. This book also describes, in nonmathematical terms, a set of methods that are valuable, as well as explain the different designs by using numerical examples. According to E.J. Ariens, drug action involves the pharmaceutical, pharmacokinetic-toxokinetic, and pharmacodynamics-toxodynamic phases. The multivariate structure-activity analysis (MASCA) Model of Pharmacochemistry is a highly unified multivariate approach to drug design. To develop a multidimensionally oriented pharmacology, the book notes that the investigator can use the "dynamic structure-activity analysis." This entails the experimentalist and chemist using quantitative approaches and intuitive elements from a small number of compounds toward larger groups, with successive changes being inputted in the desired biological activity. This book is strongly recommended for toxicologists, pharmacologists, applied mathematicians, medicinal and agricultural chemists.

Table of Contents

  • Preface

    Introductory Remarks

    1 Some Aspects of Medicinal Chemistry Today

    I. The Scientific Aspect

    II. The Multidimensional View

    III. Innovation Problems in Drug Design and Public Opinion

    2 Biochemical-Pharmacological Design

    I. Ariëns's Three Phases of Drug Action

    II. Spanning Biosystem-Parameter Space

    III. Influencing the Pharmacokinetic-Toxokinetic Phase through Molecular Manipulation

    IV. The Pharmacodynamic-Toxodynamic Phase

    V. Pharmacological-Toxicological Data Banks

    VI. Concluding Remarks

    3 Underlying Theory of Multivariate Statistics

    I. Definition of Statistical Terms

    II. The Structure of a Multivariate Design

    III. The MASCA Approach

    IV. If Many Biological Responses Must Be Analyzed, Why Can Many Univariate Approaches Not Be Employed?

    V. Multivariate Test Criteria and Significance Points

    VI. Requirements and Robustness of Multivariate Approaches

    VII. Operator Equations

    VIII. Recognition and Predictability

    IX. Concluding Remarks

    4 Multivariate Bioassay

    I. General Remarks

    II. One-Group Case: Repeated Measurements

    III. Test on Outliers

    IV. One-Group Case: Probabilistic Principal Component Analysis (PRINCO)

    V. Two-Group Case: Fixed Factors

    VI. Two-Group Case: Repeated Measurements

    VII. One-Way Classification of Multivariate Variance Analysis (MANOVA)

    VIII. Two-Way Classification of MANOVA

    IX. Multivariate Correlation and Regression Analysis (KANORA)

    X. Multivariate Covariance Analysis (MACOVA)

    XI. Multivariate Autocorrelation (MARA)

    XII. Analysis of Discrete Data

    XIII. Concluding Remarks

    5 Unity through Diversity

    I. Goal of the Analysis





    6 Physicochemical Parameters

    I. Synthesis Design

    II. Molecular Structure Coding

    III. "Multidimensionality" in Describing Substituent Effects

    IV. Physicochemical Data Banks

    V. Concluding Remarks

    7 The Multivariate Quantitative Structure-Activity Relationship

    I. Introduction to Univariate QSAR

    II. Principal Component Regression Analysis (PCRA)

    III. Overall-Response (OR) Parameter Analysis

    IV. KANORA Applied to QSAR

    V. Generalized Parabolic Model (Response Surface Optimization)

    VI. Grouped Observations

    VII. Summary

    8 Discussions and Future Perspectives in Multidimensional Pharmacochemistry



Product details

  • No. of pages: 434
  • Language: English
  • Copyright: © Academic Press 1985
  • Published: January 22, 1985
  • Imprint: Academic Press
  • eBook ISBN: 9780323150477

About the Author

Peter Mager

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